BENZENESULFONIC ACID, 3-AMINO-5-CHLORO-4-METHYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9Q2C8P92X
EPA CompTox DTXSID3064304

Structure

InChI Key RSCRGMCYBCTJGF-UHFFFAOYSA-N
Smiles Cc1c(N)cc(cc1Cl)S(=O)(=O)O
InChI
InChI=1S/C7H8ClNO3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Cl1N1O3S1
Molecular Weight 220.99
AlogP 1.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6387-27-5
NORMAN SUSDAT
FDA SRS C9Q2C8P92X
PubChem 80806
ChemSpider 72956.0
CONTENTS