Record Information
Version1.0
Creation date2010-04-08 22:08:12 UTC
Update date2015-07-20 22:25:01 UTC
Primary IDFDB008680
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulforhodamine B
DescriptionSulforhodamine B belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Sulforhodamine B.
CAS Number2609-88-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP0.34ALOGPS
logP1.25ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)4.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area127.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity170.79 m³·mol⁻¹ChemAxon
Polarizability58.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H30N2O7S2
IUPAC name2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate
InChI IdentifierInChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChI KeyIOOMXAQUNPWDLL-UHFFFAOYSA-N
Isomeric SMILESCCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC
Average Molecular Weight558.666
Monoisotopic Molecular Weight558.149442704
Classification
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary ketimine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Heteroaromatic compound
  • Tertiary amine
  • Oxacycle
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSulforhodamine B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-0100960000-5c21ae393cbe1920cc91Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-99b0dee57d244b89479e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-b0132be17b64ed0b6dc02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0002900000-0e36b655dc38b82a845c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-9c6b9b74546d166d499d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1000090000-3f74c2ce0806a211ab7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9000020000-89cc774b98ea6699de3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-429ef03f1d84ed3bf6502021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000960000-0898205f4730c8e9981f2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3100930000-2dd7635ebf884bfabd5c2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-57304a8bcbf1109b567b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-2eebea61fe7dcf7cdac92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-0003970000-8a24b2610ab9d137076b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID58690
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65191
Pubchem Substance IDNot Available
ChEBI ID52101
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31987
CRC / DFC (Dictionary of Food Compounds) IDDPY52-M:DPY52-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSulforhodamine_B
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference