3-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 233575
• Molecular Formular: C10H9ClF3NO4S
• Molecular Mass: 331.6959696
• Monoisotopic Mass: 330.98929111
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H9ClF3NO4S/c11-8-2-1-6(5-7(8)10(12,13)14)20(18,19)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
• InChIKey: LESWHGIWOFMIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03619020
• PubChem SID: 164289485
• PubChem CID: 697840

CALCULATED PROPERTIES

• Acid pKa: 3.2691426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21229522
• LogD (pH = 7.4): -1.4357705
• Log P: 1.9998418
• Molar Refractivity: 64.6751 cm^3
• Polarizability: 25.164463 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%