3-[N-(4-methylphenyl)3-(trifluoromethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 231185
• Molecular Formular: C17H16F3NO4S
• Molecular Mass: 387.3734496
• Monoisotopic Mass: 387.07521366
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccc(cc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C17H16F3NO4S/c1-12-5-7-14(8-6-12)21(10-9-16(22)23)26(24,25)15-4-2-3-13(11-15)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,22,23)
• InChIKey: WVDLZZKKFXTBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(4-methylphenyl)3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(4-methylphenyl)3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 3-[p-Tolyl-(3-trifluoromethyl-benzenesulfonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD03988747
• PubChem SID: 164287095
• PubChem CID: 2435350

CALCULATED PROPERTIES

• Acid pKa: 4.0042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2854033
• LogD (pH = 7.4): 0.63419706
• Log P: 3.790853
• Molar Refractivity: 89.5858 cm^3
• Polarizability: 34.201725 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.002

Product Information

• Purity: 95%