4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoic acid

• ChemBase ID: 230817
• Molecular Formular: C21H18ClNO4S
• Molecular Mass: 415.88992
• Monoisotopic Mass: 415.06450674
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)O)cc1)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18ClNO4S/c22-19-10-12-20(13-11-19)28(26,27)23(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(24)25/h1-13H,14-15H2,(H,24,25)
• InChIKey: VOEXELGKQPYTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoic acid
• Synonyms: 4-{[Benzyl-(4-chloro-benzenesulfonyl)-amino]-methyl}-benzoic acid

Database IDs

• MDL Number: MFCD03950716
• PubChem SID: 164286727
• PubChem CID: 2396278

CALCULATED PROPERTIES

• Acid pKa: 4.06509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.290104
• LogD (pH = 7.4): 1.6166481
• Log P: 4.7372026
• Molar Refractivity: 109.2955 cm^3
• Polarizability: 42.67705 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 5.229

Product Information

• Purity: 95%