Showing Compound Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer (FDB008897)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:18 UTC

Update date

2018-05-28 23:20:25 UTC

Primary ID

FDB008897

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer

Description

Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer is a moderately basic compound (based on its pKa).

CAS Number

40623-75-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Acrylate-2-acrylamido-2-methyl propane sulfonate copolymer	Generator
Acrylate-2-acrylamido-2-methyl propane sulphonate copolymer	Generator
Acrylic acid amps copolymer	HMDB
Acrylic acid-2-acrylamido-2-methyl propane sulphonic acid copolymer	Generator
Acrylic acid-acrylamidomethylpropylsulfonic acid copolymer	HMDB
Calgon aa-ampsa	HMDB
Calgon TRC 233	HMDB
Calgon TRC 2331	HMDB
N-(2-Sulfobutan-2-yl)prop-2-enimidate	Not Available
N-(2-Sulphobutan-2-yl)prop-2-enimidate	Not Available

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
logP	-1.7	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	1.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.09 m³·mol⁻¹	ChemAxon
Polarizability	19.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H17NO6S

IUPAC name

2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid

InChI Identifier

InChI=1S/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)

InChI Key

YVDXQYOOUXSXMU-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O

Average Molecular Weight

279.31

Monoisotopic Molecular Weight

279.077657971

Classification

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Acrylic acid or derivatives
Acrylic acid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Disposition

Source:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer, TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05di-9100000000-9bb15bc91b0dbc41366e	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-928afd739379bb32b03f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-928afd739379bb32b03f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-928afd739379bb32b03f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-6b161644fe81f2230f42	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-6b161644fe81f2230f42	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-6b161644fe81f2230f42	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56634

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62909

Pubchem Substance ID

Not Available

ChEBI ID

53546

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32162

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer (FDB008897)

Structure for FDB008897 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)