3-(2-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 230696
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C9H10FNO4S/c10-7-3-1-2-4-8(7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: IHHDUPWVGVAAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2-fluorobenzenesulfonamido)propanoic acid
• Synonyms: 3-(2-Fluoro-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03620133
• PubChem SID: 164286606
• PubChem CID: 697745

CALCULATED PROPERTIES

• Acid pKa: 3.269877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5509924
• LogD (pH = 7.4): -2.790385
• Log P: 0.6606506
• Molar Refractivity: 54.113 cm^3
• Polarizability: 21.534409 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%