4-cyanophenyl 5-(dichloromethyl)furan-2-sulfonate

• ChemBase ID: 81312
• Molecular Formular: C12H7Cl2NO4S
• Molecular Mass: 332.15928
• Monoisotopic Mass: 330.94728407
• SMILES: S(=O)(=O)(c1ccc(o1)C(Cl)Cl)Oc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OS(=O)(=O)c1ccc(o1)C(Cl)Cl
• InChI: InChI=1S/C12H7Cl2NO4S/c13-12(14)10-5-6-11(18-10)20(16,17)19-9-3-1-8(7-15)2-4-9/h1-6,12H
• InChIKey: CRLFOLGUIVJMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 5-(dichloromethyl)furan-2-sulfonate
• IUPAC Traditional name: 4-cyanophenyl 5-(dichloromethyl)furan-2-sulfonate
• Synonyms: 4-cyanophenyl 5-(dichloromethyl)furan-2-sulphonate

Database IDs

• MDL Number: MFCD00103928
• PubChem SID: 162068431
• PubChem CID: 2777183

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.451648
• LogD (pH = 7.4): 3.451648
• Log P: 3.451648
• Molar Refractivity: 73.2272 cm^3
• Polarizability: 29.146914 Å^3
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3