4-Amino-2-sulfobenzoic acid

C₇H₇NO₅SCAS 527-76-4217.19 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Sulfonic acid

Properties

Molecular formula: C₇H₇NO₅S
Molar mass: 217.19 g/mol
Exact mass: 217.0045 Da
logP: 0.21Crippen estimate
Polar surface area: 117.7 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 2

Identifiers

CAS number

527-76-4

SMILES

Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1

InChIKey

YPNUYFJLBFZDTE-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-amino-2-sulfo-
p-Amino-o-sulfobenzoic acid

Work with 4-Amino-2-sulfobenzoic 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

4-Aminophthalic acid5434-21-960 % similar 2-Sulfobenzoic acid632-25-759 % similar 2,2′-Benzidinedisulfonic acid117-61-358 % similar 2,5-Diaminobenzenesulfonic acid88-45-957 % similar 4-Aminosalicylic acid65-49-655 % similar Ammonium o-carboxybenzenesulfonate6939-89-555 % similar 5-Amino-2-methylbenzenesulfonic acid118-88-754 % similar 4-Amino-2-chlorobenzoic acid2457-76-354 % similar

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

Same formula

2-Methyl-5-nitrobenzenesulfonic acid121-03-9 5-Sulfoanthranilic acid3577-63-7 2-Amino-4-sulfobenzoic acid98-43-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook