(2S)-2-(2,6-dichlorobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 280463
• Molecular Formular: C15H13Cl2NO4S
• Molecular Mass: 374.23902
• Monoisotopic Mass: 372.99423426
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C15H13Cl2NO4S/c16-11-7-4-8-12(17)14(11)23(21,22)18-13(15(19)20)9-10-5-2-1-3-6-10/h1-8,13,18H,9H2,(H,19,20)/t13-/m0/s1
• InChIKey: QNWDZDYRTQIGQP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,6-dichlorobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2,6-dichlorobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: (2S)-2-{[(2,6-dichlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD06409387
• PubChem SID: 180665994
• PubChem CID: 7063364

CALCULATED PROPERTIES

• Acid pKa: 3.1605413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3987064
• LogD (pH = 7.4): 0.18068755
• Log P: 3.7141159
• Molar Refractivity: 87.9197 cm^3
• Polarizability: 35.152557 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%