2-(2-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 233566
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1F)C
• InChI: InChI=1S/C9H10FNO4S/c1-6(9(12)13)11-16(14,15)8-5-3-2-4-7(8)10/h2-6,11H,1H3,(H,12,13)
• InChIKey: XEWYRRHRYVLKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2-fluorobenzenesulfonamido)propanoic acid
• Synonyms: (2S)-2-{[(2-fluorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD03618986
• PubChem SID: 164289476
• PubChem CID: 3341001

CALCULATED PROPERTIES

• Acid pKa: 2.8036969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6455158
• LogD (pH = 7.4): -2.5203755
• Log P: 0.99240214
• Molar Refractivity: 53.9075 cm^3
• Polarizability: 21.534317 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%