4-(4-fluorobenzenesulfonamido)butanoic acid

• ChemBase ID: 30232
• Molecular Formular: C10H12FNO4S
• Molecular Mass: 261.2699832
• Monoisotopic Mass: 261.04710709
• SMILES: S(=O)(=O)(c1ccc(cc1)F)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO4S/c11-8-3-5-9(6-4-8)17(15,16)12-7-1-2-10(13)14/h3-6,12H,1-2,7H2,(H,13,14)
• InChIKey: BPQIMZMQDTUPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-fluorobenzenesulfonamido)butanoic acid
• Synonyms: 4-(4-Fluoro-benzenesulfonylamino)-butyric acid; 4-(4-fluorophenylsulfonamido)butanoic acid; 4-{[(4-fluorophenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD02331433
• PubChem SID: 160993539
• PubChem CID: 2248043

CALCULATED PROPERTIES

• Acid pKa: 3.2274055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3022189
• LogD (pH = 7.4): -2.4928591
• Log P: 0.94931185
• Molar Refractivity: 58.868 cm^3
• Polarizability: 23.342443 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%