2-(3,4-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233546
• Molecular Formular: C11H13Cl2NO4S2
• Molecular Mass: 358.26122
• Monoisotopic Mass: 356.96630526
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H13Cl2NO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-8(12)9(13)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
• InChIKey: PHIVQMNSQNDMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(3,4-dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(3,4-dichlorophenyl)sulfonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD05148152
• PubChem SID: 164289456
• PubChem CID: 3865566

CALCULATED PROPERTIES

• Acid pKa: 3.0273829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2715337
• LogD (pH = 7.4): -0.7721818
• Log P: 2.709218
• Molar Refractivity: 80.3894 cm^3
• Polarizability: 32.370872 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%