O-CRESOL-4(OR 6)-SULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068729

Structure

InChI Key ODEFERITUOZPHJ-UHFFFAOYSA-N
Smiles Cc1cccc(c1O)S(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c1-5-3-2-4-6(7(5)8)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O4S1
Molecular Weight 188.01
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 74.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 26590-31-8
NORMAN SUSDAT
PubChem 77632
ChemSpider 70036.0
CONTENTS