3-(3-chloro-4-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 234466
• Molecular Formular: C9H9ClFNO4S
• Molecular Mass: 281.6884632
• Monoisotopic Mass: 280.99248467
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
• InChIKey: QWDZIHCJRBNTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-fluorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD03618993
• PubChem SID: 164290376
• PubChem CID: 697756

CALCULATED PROPERTIES

• Acid pKa: 3.1016324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1045209
• LogD (pH = 7.4): -2.2042537
• Log P: 1.2646953
• Molar Refractivity: 58.9178 cm^3
• Polarizability: 23.538588 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%