3-(1-hydroxy-1H-1,2,3-benzotriazole-6-sulfonamido)benzoic acid

• ChemBase ID: 234086
• Molecular Formular: C13H10N4O5S
• Molecular Mass: 334.3073
• Monoisotopic Mass: 334.03719044
• SMILES: S(=O)(=O)(c1cc2n(nnc2cc1)O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C13H10N4O5S/c18-13(19)8-2-1-3-9(6-8)15-23(21,22)10-4-5-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)
• InChIKey: HRMOAPIJRHILKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxy-1H-1,2,3-benzotriazole-6-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(3-hydroxy-1,2,3-benzotriazole-5-sulfonamido)benzoic acid
• Synonyms: 3-{[(1-hydroxy-1H-1,2,3-benzotriazol-6-yl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD06336107
• PubChem SID: 164289996
• PubChem CID: 2118125

CALCULATED PROPERTIES

• Acid pKa: 3.9603813
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9251939
• LogD (pH = 7.4): -4.0411158
• Log P: 0.7742253
• Molar Refractivity: 90.2304 cm^3
• Polarizability: 31.683887 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.093

Product Information

• Purity: 95%