2-(3-chloro-4-fluorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 236816
• Molecular Formular: C11H13ClFNO4S2
• Molecular Mass: 341.8066232
• Monoisotopic Mass: 340.9958558
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1cc(c(cc1)F)Cl
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H13ClFNO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-9(13)8(12)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)
• InChIKey: XWJNKCOADQIXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(3-chloro-4-fluorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD03619000
• PubChem SID: 164292726
• PubChem CID: 3865481

CALCULATED PROPERTIES

• Acid pKa: 2.9969013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21762344
• LogD (pH = 7.4): -1.234962
• Log P: 2.2478752
• Molar Refractivity: 75.801 cm^3
• Polarizability: 30.204485 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%