3-[(pyridin-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 14537
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1(S(=O)(=O)Nc2ccccn2)cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C12H10N2O4S/c15-12(16)9-4-3-5-10(8-9)19(17,18)14-11-6-1-2-7-13-11/h1-8H,(H,13,14)(H,15,16)
• InChIKey: CSOJEOIOHIORGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(pyridin-2-yl)sulfamoyl]benzoic acid
• Synonyms: 3-(Pyridin-2-ylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD04113964
• PubChem SID: 160977844
• PubChem CID: 1133456

CALCULATED PROPERTIES

• Acid pKa: 3.7652545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27653506
• LogD (pH = 7.4): -2.2442296
• Log P: 1.3143489
• Molar Refractivity: 68.303 cm^3
• Polarizability: 26.693752 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false