4-(cyanomethyl)phenyl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 79072
• Molecular Formular: C14H10ClNO3S
• Molecular Mass: 307.7521
• Monoisotopic Mass: 307.00699187
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10ClNO3S/c15-12-3-7-14(8-4-12)20(17,18)19-13-5-1-11(2-6-13)9-10-16/h1-8H,9H2
• InChIKey: FLIVICHXTJBXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 4-chlorobenzenesulfonate
• Synonyms: 4-(cyanomethyl)phenyl 4-chlorobenzene-1-sulphonate

Database IDs

• CAS Number: 175135-38-3
• MDL Number: MFCD00067749
• PubChem SID: 162043835
• PubChem CID: 2774657

CALCULATED PROPERTIES

• Acid pKa: 13.872366
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4898136
• LogD (pH = 7.4): 3.4898133
• Log P: 3.4898136
• Molar Refractivity: 76.0321 cm^3
• Polarizability: 30.156322 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true