2-[2-chloro-5-(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 234979
• Molecular Formular: C12H13ClF3NO4S2
• Molecular Mass: 391.8141296
• Monoisotopic Mass: 390.99266224
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO4S2/c1-22-5-4-9(11(18)19)17-23(20,21)10-6-7(12(14,15)16)2-3-8(10)13/h2-3,6,9,17H,4-5H2,1H3,(H,18,19)
• InChIKey: NFYOXOIDASVLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-5-(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[2-chloro-5-(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-({[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl}amino)-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD06358003
• PubChem SID: 164290889
• PubChem CID: 3856640

CALCULATED PROPERTIES

• Acid pKa: 3.1357565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64546746
• LogD (pH = 7.4): -0.48518762
• Log P: 2.9830217
• Molar Refractivity: 81.5583 cm^3
• Polarizability: 31.776936 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%