1-[isocyano(2-methoxyphenyl)methanesulfonyl]-4-methylbenzene

• ChemBase ID: 73431
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1c(cccc1)OC)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1OC
• InChI: InChI=1S/C16H15NO3S/c1-12-8-10-13(11-9-12)21(18,19)16(17-2)14-6-4-5-7-15(14)20-3/h4-11,16H,1,3H3
• InChIKey: BTXVFJYPHAIAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(2-methoxyphenyl)methanesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-[isocyano(2-methoxyphenyl)methanesulfonyl]-4-methylbenzene
• Synonyms: 1-{Isocyano[(4-methylphenyl)sulphonyl]methyl}-2-methoxybenzene; Isocyano(2-methoxyphenyl)methyl-4-methylphenyl sulphone

Database IDs

• CAS Number: 263389-53-3
• MDL Number: MFCD04114787
• PubChem SID: 162038351
• PubChem CID: 2771653

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.075896
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3173951
• LogD (pH = 7.4): 1.317386
• Log P: 1.3173952
• Molar Refractivity: 90.3032 cm^3
• Polarizability: 32.338978 Å^3
• Polar Surface Area: 47.73 Å^2

PROPERTIES

Safety Information

• Storage Warning: Corrosive