4-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoic acid

• ChemBase ID: 37900
• Molecular Formular: C15H13F3N2O4S
• Molecular Mass: 374.3349296
• Monoisotopic Mass: 374.05481257
• SMILES: c1(S(=O)(=O)CCCC(=O)O)nc(C(F)(F)F)cc(n1)c1ccccc1
• Canonical SMILES: OC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H13F3N2O4S/c16-15(17,18)12-9-11(10-5-2-1-3-6-10)19-14(20-12)25(23,24)8-4-7-13(21)22/h1-3,5-6,9H,4,7-8H2,(H,21,22)
• InChIKey: ABLRUDJEJGFGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanoic acid
• IUPAC Traditional name: 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-ylsulfonyl]butanoic acid
• Synonyms: 4-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-sulfonyl}butanoic acid

Database IDs

• MDL Number: MFCD12028396
• PubChem SID: 161001207
• PubChem CID: 25220764

CALCULATED PROPERTIES

• Acid pKa: 3.5583782
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0859658
• LogD (pH = 7.4): -0.33566442
• Log P: 3.021451
• Molar Refractivity: 82.4938 cm^3
• Polarizability: 32.741776 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false