(diphenylphosphoroso)(5-nitrothiophen-2-yl)methanol

• ChemBase ID: 81021
• Molecular Formular: C17H14NO4PS
• Molecular Mass: 359.336121
• Monoisotopic Mass: 359.03811556
• SMILES: [N+](=O)(c1ccc(s1)C(P(=O)(c1ccccc1)c1ccccc1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C17H14NO4PS/c19-17(15-11-12-16(24-15)18(20)21)23(22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17,19H
• InChIKey: UBYKCMFAADNPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(5-nitrothiophen-2-yl)methanol
• IUPAC Traditional name: (diphenylphosphoroso)(5-nitrothiophen-2-yl)methanol
• Synonyms: (diphenylphosphoryl)(5-nitro-2-thienyl)methanol

Database IDs

• MDL Number: MFCD00119948
• PubChem SID: 162068140
• PubChem CID: 2776861

CALCULATED PROPERTIES

• Acid pKa: 11.878562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1635
• LogD (pH = 7.4): 4.1634855
• Log P: 4.1635
• Molar Refractivity: 92.3986 cm^3
• Polarizability: 35.970375 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true