1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-(methylamino)benzenesulfonic acid

2.1.2 InChI

InChI=1S/C7H10N2O3S/c1-9-7-3-2-5(4-6(7)8)13(10,11)12/h2-4,9H,8H2,1H3,(H,10,11,12)

2.1.3 InChI Key

DMIQOGALTBFQOL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=C(C=C(C=C1)S(=O)(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl9620899

2. Dtxsid801262994

3. 123848-65-7

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₀N₂O₃S
Molecular Weight	202.23 g/mol
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	13
Formal Charge	0
Complexity	259
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 123848-65-7