chempirical

5-(Aminosulfonyl)-2,3-dimethoxybenzoic acid

C9H11NO6SCAS 66644-80-2261.25 g/mol

Open in Covalent MOL file
OSH2NOOOOHO
Carboxylic acidEtherSulfonamide

Properties

Molecular formula
C9H11NO6S
Molar mass
261.25 g/mol
Exact mass
261.0307 Da
logP
0.05Crippen estimate
Polar surface area
115.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Identifiers

CAS number
66644-80-2
SMILES
COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC
InChIKey
YEVQOPOKMKTXMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)

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Names and synonyms

2 names
  • Benzoic acid, 5-(aminosulfonyl)-2,3-dimethoxy-
  • 2,3-Dimethoxy-5-sulfamoylbenzoic acid

Work with 5-(Aminosulfonyl)-2,3-dimethoxybenzoic 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

5-(Aminosulfonyl)-2-methoxybenzoic acid22117-85-770 % similar 2-Amino-5-(aminosulfonyl)benzoic acid137-65-553 % similar 2-Amino-3,4,5-trimethoxybenzoic acid61948-85-453 % similar Eudesmic acid118-41-250 % similar 2,3-Dimethoxybenzoic acid1521-38-650 % similar 2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-650 % similar 2-Amino-4,5-dimethoxybenzoic acid5653-40-750 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-249 % similar

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

Elsewhere

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