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

• ChemBase ID: 228270
• Molecular Formular: C20H21O3P
• Molecular Mass: 340.352701
• Monoisotopic Mass: 340.12283116
• SMILES: C1(=C(C(=O)O)CCCCC1)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1=C(CCCCC1)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21O3P/c21-20(22)18-14-8-3-9-15-19(18)24(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,21,22)
• InChIKey: ZGBJPADDBFJCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660553
• PubChem SID: 164284180
• PubChem CID: 3853690

CALCULATED PROPERTIES

• Acid pKa: 3.3569438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5881364
• LogD (pH = 7.4): 0.19754578
• Log P: 3.7219
• Molar Refractivity: 96.396 cm^3
• Polarizability: 37.60881 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%