2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 234752
• Molecular Formular: C10H9ClF3NO4S
• Molecular Mass: 331.6959696
• Monoisotopic Mass: 330.98929111
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C10H9ClF3NO4S/c1-5(9(16)17)15-20(18,19)6-2-3-8(11)7(4-6)10(12,13)14/h2-5,15H,1H3,(H,16,17)
• InChIKey: QRVAYYUDAPMGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD03786820
• PubChem SID: 164290662
• PubChem CID: 3270164

CALCULATED PROPERTIES

• Acid pKa: 2.8032546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30650604
• LogD (pH = 7.4): -1.1654038
• Log P: 2.3315933
• Molar Refractivity: 64.4696 cm^3
• Polarizability: 25.164406 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.248

Product Information

• Purity: 95%