5-(4-methylbenzenesulfonyl)-2-phenylpyrimidin-4-ol

• ChemBase ID: 42126
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: S(=O)(=O)(c1c(nc(nc1)c1ccccc1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3S/c1-12-7-9-14(10-8-12)23(21,22)15-11-18-16(19-17(15)20)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)
• InChIKey: AOOKFOWJLVWRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylbenzenesulfonyl)-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-(4-methylbenzenesulfonyl)-2-phenylpyrimidin-4-ol
• Synonyms: 5-[(4-Methylphenyl)sulfonyl]-2-phenyl-4-pyrimidinol; 4-Hydroxy-5-[(4-methylphenyl)sulphonyl]-2-phenylpyrimidine

Database IDs

• MDL Number: MFCD06200982
• PubChem SID: 162046889
• PubChem CID: 2764282

CALCULATED PROPERTIES

• Acid pKa: 10.484099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7449985
• LogD (pH = 7.4): 4.7446556
• Log P: 4.7450027
• Molar Refractivity: 99.0012 cm^3
• Polarizability: 35.250908 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 - 328 °C; 325-328°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%