4-(cyanomethyl)phenyl 3,5-dichlorobenzene-1-sulfonate

• ChemBase ID: 79074
• Molecular Formular: C14H9Cl2NO3S
• Molecular Mass: 342.19716
• Monoisotopic Mass: 340.96801951
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)Cl)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OS(=O)(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H9Cl2NO3S/c15-11-7-12(16)9-14(8-11)21(18,19)20-13-3-1-10(2-4-13)5-6-17/h1-4,7-9H,5H2
• InChIKey: NGZOILUZZNNHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 3,5-dichlorobenzene-1-sulfonate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 3,5-dichlorobenzenesulfonate
• Synonyms: 4-(cyanomethyl)phenyl 3,5-dichlorobenzene-1-sulphonate

Database IDs

• CAS Number: 175135-40-7
• MDL Number: MFCD00067751
• PubChem SID: 162043837
• PubChem CID: 2774660

CALCULATED PROPERTIES

• Acid pKa: 13.872256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0938582
• LogD (pH = 7.4): 4.0938582
• Log P: 4.0938582
• Molar Refractivity: 80.8369 cm^3
• Polarizability: 32.084816 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true