2-(2,5-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 236652
• Molecular Formular: C11H13Cl2NO4S2
• Molecular Mass: 358.26122
• Monoisotopic Mass: 356.96630526
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C11H13Cl2NO4S2/c1-19-5-4-9(11(15)16)14-20(17,18)10-6-7(12)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
• InChIKey: VKWGFUJHFMMSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2,5-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(2,5-dichlorophenyl)sulfonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD05148154
• PubChem SID: 164292562
• PubChem CID: 3157166

CALCULATED PROPERTIES

• Acid pKa: 3.0388827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28170314
• LogD (pH = 7.4): -0.7988358
• Log P: 2.709218
• Molar Refractivity: 80.3894 cm^3
• Polarizability: 32.36145 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%