4-(naphthalene-2-sulfonamidomethyl)benzoic acid

• ChemBase ID: 241645
• Molecular Formular: C18H15NO4S
• Molecular Mass: 341.381
• Monoisotopic Mass: 341.07217897
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H15NO4S/c20-18(21)15-7-5-13(6-8-15)12-19-24(22,23)17-10-9-14-3-1-2-4-16(14)11-17/h1-11,19H,12H2,(H,20,21)
• InChIKey: NJYABYRNRVDOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalene-2-sulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(naphthalene-2-sulfonamidomethyl)benzoic acid
• Synonyms: 4-{[(2-naphthylsulfonyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD06366658
• PubChem SID: 164297555
• PubChem CID: 2577221

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7274072
• LogD (pH = 7.4): 0.053114176
• Log P: 3.1744854
• Molar Refractivity: 91.4316 cm^3
• Polarizability: 36.855865 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%