diethyl [(5-chloro-1-benzothiophen-3-yl)methyl]phosphonate

• ChemBase ID: 288581
• Molecular Formular: C13H16ClO3PS
• Molecular Mass: 318.756101
• Monoisotopic Mass: 318.02462968
• SMILES: Clc1ccc2c(c(CP(=O)(OCC)OCC)cs2)c1
• Canonical SMILES: CCOP(=O)(Cc1csc2c1cc(Cl)cc2)OCC
• InChI: InChI=1S/C13H16ClO3PS/c1-3-16-18(15,17-4-2)8-10-9-19-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: CJICNRBXVDUWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(5-chloro-1-benzothiophen-3-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (5-chloro-1-benzothiophen-3-yl)methylphosphonate
• Synonyms: Diethyl [(5-chloro-1-benzothiophen-3-yl)methyl]phosphonate

Database IDs

• CAS Number: 862094-14-2
• PubChem SID: 180674112
• PubChem CID: 57345835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7631817
• LogD (pH = 7.4): 3.7631817
• Log P: 3.7631817
• Molar Refractivity: 78.5211 cm^3
• Polarizability: 32.2497 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%