2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 228268
• Molecular Formular: C19H19O3P
• Molecular Mass: 326.326121
• Monoisotopic Mass: 326.1071811
• SMILES: C1(=C(C(=O)O)CCCC1)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1=C(CCCC1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19O3P/c20-19(21)17-13-7-8-14-18(17)23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,20,21)
• InChIKey: LHOSUMHJLFSJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-(diphenylphosphoroso)cyclohex-1-ene-1-carboxylic acid
• Synonyms: 2-(Diphenyl-phosphinoyl)-cyclohex-1-enecarboxylic acid

Database IDs

• MDL Number: MFCD06660551
• PubChem SID: 164284178
• PubChem CID: 3680316

CALCULATED PROPERTIES

• Acid pKa: 3.30759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1442854
• LogD (pH = 7.4): -0.21311477
• Log P: 3.3256
• Molar Refractivity: 91.795 cm^3
• Polarizability: 35.766354 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%