(4-bromothiophen-2-yl)(diphenylphosphoroso)methanol

• ChemBase ID: 81196
• Molecular Formular: C17H14BrO2PS
• Molecular Mass: 393.234621
• Monoisotopic Mass: 391.96354932
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(cs1)Br)O
• Canonical SMILES: Brc1csc(c1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C17H14BrO2PS/c18-13-11-16(22-12-13)17(19)21(20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,17,19H
• InChIKey: LVPZWRCUIUFONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-2-yl)(diphenylphosphoroso)methanol
• IUPAC Traditional name: (4-bromothiophen-2-yl)(diphenylphosphoroso)methanol
• Synonyms: (4-bromo-2-thienyl)(diphenylphosphoryl)methanol

Database IDs

• MDL Number: MFCD00120781
• PubChem SID: 162068315
• PubChem CID: 2777045

CALCULATED PROPERTIES

• Acid pKa: 12.277717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0772
• LogD (pH = 7.4): 5.077194
• Log P: 5.0772
• Molar Refractivity: 93.5368 cm^3
• Polarizability: 36.796303 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false