3-(naphthalene-2-sulfonamido)benzoic acid

• ChemBase ID: 262342
• Molecular Formular: C17H13NO4S
• Molecular Mass: 327.35442
• Monoisotopic Mass: 327.0565289
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H13NO4S/c19-17(20)14-6-3-7-15(10-14)18-23(21,22)16-9-8-12-4-1-2-5-13(12)11-16/h1-11,18H,(H,19,20)
• InChIKey: KKLUFCAOPPZISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(naphthalene-2-sulfonamido)benzoic acid
• Synonyms: 3-(naphthalene-2-sulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD02361166
• PubChem SID: 164318252
• PubChem CID: 730263

CALCULATED PROPERTIES

• Acid pKa: 3.9658396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.56393
• LogD (pH = 7.4): -0.19081056
• Log P: 3.1079707
• Molar Refractivity: 86.5966 cm^3
• Polarizability: 35.01132 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%