1-isocyano(phenyl)methanesulfonyl-4-methylbenzene

• ChemBase ID: 66393
• Molecular Formular: C15H13NO2S
• Molecular Mass: 271.33422
• Monoisotopic Mass: 271.06669966
• SMILES: C(c1ccccc1)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C15H13NO2S/c1-12-8-10-14(11-9-12)19(17,18)15(16-2)13-6-4-3-5-7-13/h3-11,15H,1H3
• InChIKey: KIJCBVOPJSHLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano(phenyl)methanesulfonyl-4-methylbenzene
• IUPAC Traditional name: 1-isocyano(phenyl)methanesulfonyl-4-methylbenzene
• Synonyms: Alpha-Tosylbenzyl isocyanide; alpha-(Toluene-4-sulphonyl)benzyl isocyanide; Isocyano(phenyl)methyl 4-methylphenyl sulphone; a-Tosylbenzyl isocyanide

Database IDs

• CAS Number: 36635-66-2
• MDL Number: MFCD04114776
• PubChem SID: 162032131
• PubChem CID: 10967613

CALCULATED PROPERTIES

• Acid pKa: 13.165465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4750664
• LogD (pH = 7.4): 1.4750657
• Log P: 1.4750664
• Molar Refractivity: 83.84 cm^3
• Polarizability: 29.822577 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%