2-(2,6-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 232888
• Molecular Formular: C11H13Cl2NO4S2
• Molecular Mass: 358.26122
• Monoisotopic Mass: 356.96630526
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H13Cl2NO4S2/c1-19-6-5-9(11(15)16)14-20(17,18)10-7(12)3-2-4-8(10)13/h2-4,9,14H,5-6H2,1H3,(H,15,16)
• InChIKey: DNWPAUWVUOSNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2,6-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(2,6-dichlorophenyl)sulfonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD04629613
• PubChem SID: 164288798
• PubChem CID: 3496411

CALCULATED PROPERTIES

• Acid pKa: 3.0454159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28706738
• LogD (pH = 7.4): -0.8409023
• Log P: 2.709218
• Molar Refractivity: 80.3894 cm^3
• Polarizability: 32.390827 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%