3-(2-chlorophenyl)-3-(3,5-dichlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 241918
• Molecular Formular: C15H12Cl3NO4S
• Molecular Mass: 408.68408
• Monoisotopic Mass: 406.95526191
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1c(Cl)cccc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H12Cl3NO4S/c16-9-5-10(17)7-11(6-9)24(22,23)19-14(8-15(20)21)12-3-1-2-4-13(12)18/h1-7,14,19H,8H2,(H,20,21)
• InChIKey: ZHWTYYRTLPAHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3,5-dichlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3,5-dichlorobenzenesulfonamido)propanoic acid
• Synonyms: 3-(2-chlorophenyl)-3-{[(3,5-dichlorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06367432
• PubChem SID: 164297828
• PubChem CID: 4961629

CALCULATED PROPERTIES

• Acid pKa: 3.485203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1082146
• LogD (pH = 7.4): 0.7179036
• Log P: 4.114323
• Molar Refractivity: 92.5938 cm^3
• Polarizability: 37.04753 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.809

Product Information

• Purity: 95%