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

• ChemBase ID: 79073
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3
• InChIKey: HYACJSQRJBCQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 4-methylbenzenesulfonate
• Synonyms: 4-(cyanomethyl)phenyl 4-methylbenzene-1-sulphonate

Database IDs

• CAS Number: 175135-39-4
• MDL Number: MFCD00067750
• PubChem SID: 162043836
• PubChem CID: 2774659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3991902
• LogD (pH = 7.4): 3.3991902
• Log P: 3.3991902
• Molar Refractivity: 76.2685 cm^3
• Polarizability: 30.008001 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.872388