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

• ChemBase ID: 228269
• Molecular Formular: C18H17O3P
• Molecular Mass: 312.299541
• Monoisotopic Mass: 312.09153103
• SMILES: C1(=C(C(=O)O)CCC1)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1=C(CCC1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17O3P/c19-18(20)16-12-7-13-17(16)22(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,20)
• InChIKey: IQUQXSDAEMNCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660552
• PubChem SID: 164284179
• PubChem CID: 4986655

CALCULATED PROPERTIES

• Acid pKa: 3.2536645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6961853
• LogD (pH = 7.4): -0.6238173
• Log P: 2.9293
• Molar Refractivity: 87.194 cm^3
• Polarizability: 33.924343 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%