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

• ChemBase ID: 234044
• Molecular Formular: C11H14FNO4S2
• Molecular Mass: 307.3615632
• Monoisotopic Mass: 307.03482815
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C11H14FNO4S2/c1-18-7-6-9(11(14)15)13-19(16,17)10-5-3-2-4-8(10)12/h2-5,9,13H,6-7H2,1H3,(H,14,15)
• InChIKey: JYLONKSMICIFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03618989
• PubChem SID: 164289954
• PubChem CID: 3254998

CALCULATED PROPERTIES

• Acid pKa: 3.1281674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7008809
• LogD (pH = 7.4): -1.8324658
• Log P: 1.6438305
• Molar Refractivity: 70.9962 cm^3
• Polarizability: 28.217615 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%