CAS 88-44-8|2-amino-5-methylbenzenesulfonic acid|2-amino-5-methylbenzene-1-sulfonic acid|2-amino-5-methylbenzene-1-sulphonic acid|4-Aminotoluene-3-sulfonic acid|4-甲基苯胺-2-磺酸|4-Methylaniline-2-s...

General Information

Structure

Molecular Formula

C₇H₉NO₃S

Molecular Mass

187.21626

Exact Mass

187.03031415

Charge

InChI

InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

InChIKey

LTPSRQRIPCVMKQ-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)S(=O)(=O)O)N

Isomeric Smiles

S(=O)(=O)(c1cc(ccc1N)C)O

Calculated Properties

JChem

Acid pKa

-3.5163965

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4453098

LogD (pH = 7.4)

-1.5364537

Log P

0.61637276

Molar Refractivity

46.4221

Polarizability

17.872822

Polar Surface Area

80.39

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-amino-5-methylbenzenesulfonic acid

IUPAC name

2-amino-5-methylbenzene-1-sulfonic acid

Synonyms

2-amino-5-methylbenzene-1-sulphonic acid4-Aminotoluene-3-sulfonic acid4-甲基苯胺-2-磺酸4-Methylaniline-2-sulfonic acid2-Amino-5-methylbenzenesulfonic acid4-氨基甲苯-3-磺酸2-氨基-5-甲基苯磺酸4-AMINOTOLUENE-3-SULFONIC ACID2-氨基-5-甲基苯磺酸p-Toluidine-3-sulfonic acid4-Aminotoluene-3-sulfonic acid2-amino-5-methylbenzene-1-sulfonic acid2-Amino-5-methylbenzenesulfonic acid2-Amino-5-methylbenzenesulfonic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

EC Number