4-(N-methyl4-fluorobenzenesulfonamido)butanoic acid

• ChemBase ID: 243069
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(c1ccc(cc1)F)N(CCCC(=O)O)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)F)CCCC(=O)O
• InChI: InChI=1S/C11H14FNO4S/c1-13(8-2-3-11(14)15)18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)
• InChIKey: HUXSPZKUXFYJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methyl4-fluorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(N-methyl4-fluorobenzenesulfonamido)butanoic acid
• Synonyms: 4-[[(4-fluorophenyl)sulfonyl](methyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD05855437
• PubChem SID: 164298979
• PubChem CID: 2535057

CALCULATED PROPERTIES

• Acid pKa: 3.3540483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9584591
• LogD (pH = 7.4): -2.2410913
• Log P: 1.1729879
• Molar Refractivity: 63.7647 cm^3
• Polarizability: 25.156208 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%