2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid

• ChemBase ID: 234587
• Molecular Formular: C19H17F3N2O5S
• Molecular Mass: 442.4088896
• Monoisotopic Mass: 442.08102731
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(C(=O)O)cccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)
• InChIKey: LGOWMXLXKNCIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
• IUPAC Traditional name: 2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
• Synonyms: 2-[(4-{[3-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD05263577
• PubChem SID: 164290497
• PubChem CID: 2119257

CALCULATED PROPERTIES

• Acid pKa: 3.6561272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64902854
• LogD (pH = 7.4): -0.83238506
• Log P: 2.4902484
• Molar Refractivity: 102.231 cm^3
• Polarizability: 38.322083 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%