Showing Compound Sulfurous acid (FDB013391)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:41 UTC

Update date

2018-05-29 01:04:51 UTC

Primary ID

FDB013391

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulfurous acid

Description

Food additive listed on the EAFUS Food Additive Database (Jan. 2001) Sulfurous acid (not to be confused with Sulfuric acid) is the chemical compound with the formula H2SO3. There is no evidence that sulfurous acid exists in solution, but the molecule has been detected in the gas phase. The conjugate bases of this elusive acid are, however, common anions, bisulfite (or hydrogensulfite) and sulfite. Aqueous solutions of sulfur dioxide, which sometimes are referred to as sulfurous acid are used as reducing agents and as disinfectants, as are solutions of bisulfite and sulfite salts. They are also mild bleaches, and are used for materials which may be damaged by chlorine-containing bleaches.

CAS Number

7782-99-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	12.33 m³·mol⁻¹	ChemAxon
Polarizability	5.76 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

H2O3S

IUPAC name

sulfurous acid

InChI Identifier

InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)

InChI Key

LSNNMFCWUKXFEE-UHFFFAOYSA-N

Isomeric SMILES

OS(O)=O

Average Molecular Weight

82.079

Monoisotopic Molecular Weight

81.97246462

Classification

Description

Belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal sulfites

Direct Parent

Non-metal sulfites

Alternative Parents

Inorganic oxides

Substituents

Non-metal sulfite
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfur oxoacid (CHEBI:48854 )
a small molecule (H2SO3 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Organ and components:

Brain

Subcellular:

Biofluid and excreta:

Blood

Role

Indirect biological role:

Biological role:

Molecular messenger:

Signaling molecule

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	pKa2 7.21 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	H 2.46%; O 58.48%; S 39.07%	DFC
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	Sulfurous acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-6e01fa26fbebd72ad6ac	Spectrum
Predicted GC-MS	Sulfurous acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0ue9-9000000000-f7ae469c0c0eb80e5bb9	2018-05-15	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9300000000-8bbaba610a5e9ef617fe	2018-05-15	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9300000000-460847a9238bf81b4b9c	2018-05-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0d5af2beca96b50eac8a	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-42884a642ace9e213e65	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-9000000000-5357c61e80aaefe2133c	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a7737b78e8d12bda4559	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1920e0308a2b8b74a3f4	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-1920e0308a2b8b74a3f4	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-95d8eaf2b829c52ced6c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	2021-09-24	View Spectrum