3-Amino-4-chlorobenzenesulfonic acid

C₆H₆ClNO₃SCAS 98-36-2207.63 g/mol

Open in Covalent MOL file

Aryl halide Primary amine Sulfonic acid

Properties

Molecular formula: C₆H₆ClNO₃S
Molar mass: 207.63 g/mol
Exact mass: 206.9757 Da
logP: 1.17Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Identifiers

CAS number

98-36-2

SMILES

Nc1cc(S(=O)(=O)O)ccc1Cl

InChIKey

XJQRCFRVWZHIPN-UHFFFAOYSA-N

InChI

InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Benzenesulfonic acid, 3-amino-4-chloro-
Metanilic acid, 4-chloro-
4-Chlorometanilic acid
2-Chloroaniline-5-sulfonic acid
NSC 59702
NSC 7538
1-Amino-2-chlorobenzene-5-sulphonic acid

Work with 3-Amino-4-chlorobenzenesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Diaminobenzenesulfonic acid7474-78-468 % similar 2-Amino-1,4-benzenedisulfonic acid98-44-264 % similar 3-Amino-4-hydroxybenzenesulfonic acid98-37-362 % similar 3-Amino-4-methylbenzenesulfonic acid618-03-160 % similar Aniline-2,4-disulfonic acid137-51-959 % similar 4-Amino-2,5-dichlorobenzenesulfonic acid88-50-657 % similar 2-Aminoanisole-4-sulfonic acid98-42-057 % similar 4-Amino-3-methylbenzenesulfonic acid98-33-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Amino-5-chlorobenzenesulfonic acid133-74-4 5-Amino-2-chlorobenzenesulfonic acid88-43-7

Elsewhere

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