2-(N-benzyl4-chlorobenzenesulfonamido)acetic acid

• ChemBase ID: 228733
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(N(CC(=O)O)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
• InChIKey: JPVGYZQZTZCLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-benzyl4-chlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-benzyl4-chlorobenzenesulfonamido)acetic acid
• Synonyms: [Benzyl-(4-chloro-benzenesulfonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD01168173
• PubChem SID: 164284643
• PubChem CID: 1353981

CALCULATED PROPERTIES

• Acid pKa: 3.2601178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61249626
• LogD (pH = 7.4): -0.6011173
• Log P: 2.83313
• Molar Refractivity: 83.5113 cm^3
• Polarizability: 33.16697 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%