3-(1H-1,2,3-benzotriazole-5-sulfonamido)benzoic acid

• ChemBase ID: 268292
• Molecular Formular: C13H10N4O4S
• Molecular Mass: 318.3079
• Monoisotopic Mass: 318.04227582
• SMILES: S(=O)(=O)(c1cc2nn[nH]c2cc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H10N4O4S/c18-13(19)8-2-1-3-9(6-8)16-22(20,21)10-4-5-11-12(7-10)15-17-14-11/h1-7,16H,(H,18,19)(H,14,15,17)
• InChIKey: JZHLQYJYUFAUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazole-5-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazole-5-sulfonamido)benzoic acid
• Synonyms: 3-(1H-1,2,3-benzotriazole-5-sulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD05262721
• PubChem SID: 164324202
• PubChem CID: 6407595

CALCULATED PROPERTIES

• Acid pKa: 3.965752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.10032417
• LogD (pH = 7.4): -2.0009465
• Log P: 1.4465303
• Molar Refractivity: 78.1465 cm^3
• Polarizability: 31.01881 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%