3-(N-benzyl2,6-dichlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 242086
• Molecular Formular: C16H15Cl2NO4S
• Molecular Mass: 388.2656
• Monoisotopic Mass: 387.00988433
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)N(CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1c(Cl)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C16H15Cl2NO4S/c17-13-7-4-8-14(18)16(13)24(22,23)19(10-9-15(20)21)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21)
• InChIKey: VSRSQRYILCZIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl2,6-dichlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-benzyl2,6-dichlorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{benzyl[(2,6-dichlorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06368270
• PubChem SID: 164297996
• PubChem CID: 2443723

CALCULATED PROPERTIES

• Acid pKa: 3.7153792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8902388
• LogD (pH = 7.4): 0.37497535
• Log P: 3.6741872
• Molar Refractivity: 93.0155 cm^3
• Polarizability: 36.976383 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.813

Product Information

• Purity: 95%