3-(4-fluorobenzenesulfonamido)naphthalene-2-carboxylic acid

• ChemBase ID: 237930
• Molecular Formular: C17H12FNO4S
• Molecular Mass: 345.3448832
• Monoisotopic Mass: 345.04710709
• SMILES: S(=O)(=O)(Nc1c(cc2c(c1)cccc2)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C17H12FNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-16-10-12-4-2-1-3-11(12)9-15(16)17(20)21/h1-10,19H,(H,20,21)
• InChIKey: VOAHLYLBMHCXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonamido)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonamido)naphthalene-2-carboxylic acid
• Synonyms: 3-[(4-fluorobenzene)sulfonamido]naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043303
• PubChem SID: 164293840
• PubChem CID: 16771007

CALCULATED PROPERTIES

• Acid pKa: 3.936667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.679701
• LogD (pH = 7.4): -0.015612585
• Log P: 3.2506728
• Molar Refractivity: 86.813 cm^3
• Polarizability: 34.689545 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 4.651

Product Information

• Purity: 95%