4-(methylsulfanyl)-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 230783
• Molecular Formular: C12H14F3NO4S2
• Molecular Mass: 357.3690696
• Monoisotopic Mass: 357.03163459
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18)
• InChIKey: BGORJJLXLJKFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• Synonyms: 4-Methylsulfanyl-2-(3-trifluoromethyl-benzenesulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD03619042
• PubChem SID: 164286693
• PubChem CID: 3485177

CALCULATED PROPERTIES

• Acid pKa: 3.3555672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24896568
• LogD (pH = 7.4): -1.035741
• Log P: 2.378977
• Molar Refractivity: 76.7535 cm^3
• Polarizability: 29.762386 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%