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

• ChemBase ID: 66398
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: C(c1ccc(cc1)OC)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H15NO3S/c1-12-4-10-15(11-5-12)21(18,19)16(17-2)13-6-8-14(20-3)9-7-13/h4-11,16H,1,3H3
• InChIKey: QIJRGVGFTZWYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(4-methoxyphenyl)methanesulfonyl]-4-methylbenzene; 1-[isocyano(4-methylbenzenesulfonyl)methyl]-4-methoxybenzene
• IUPAC Traditional name: 1-[isocyano(4-methoxyphenyl)methanesulfonyl]-4-methylbenzene; 1-[isocyano(4-methylbenzenesulfonyl)methyl]-4-methoxybenzene
• Synonyms: a-Tosyl-(4-methoxybenzyl) isocyanide; Isocyano(4-methoxyphenyl)methyl-4-methylphenyl sulphone; Alpha-Tosyl-(4-methoxybenzyl) isocyanide

Database IDs

• CAS Number: 263389-54-4
• MDL Number: MFCD04114785
• PubChem SID: 162032136
• PubChem CID: 2771655

CALCULATED PROPERTIES

• Acid pKa: 13.602488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3173952
• LogD (pH = 7.4): 1.317395
• Log P: 1.3173952
• Molar Refractivity: 90.3032 cm^3
• Polarizability: 32.338505 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%