(diphenylphosphoroso)(thiophen-2-yl)methanol

• ChemBase ID: 80816
• Molecular Formular: C17H15O2PS
• Molecular Mass: 314.338561
• Monoisotopic Mass: 314.05303735
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C17H15O2PS/c18-17(16-12-7-13-21-16)20(19,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17-18H
• InChIKey: HLGUGUNOGBPMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(thiophen-2-yl)methanol
• IUPAC Traditional name: (diphenylphosphoroso)(thiophen-2-yl)methanol
• Synonyms: (diphenylphosphoryl)(2-thienyl)methanol

Database IDs

• MDL Number: MFCD00118179
• PubChem SID: 162067935
• PubChem CID: 317136

CALCULATED PROPERTIES

• Acid pKa: 12.365985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2854
• LogD (pH = 7.4): 4.285395
• Log P: 4.2854
• Molar Refractivity: 85.914 cm^3
• Polarizability: 34.03548 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true