1-[isocyano(4-methylbenzenesulfonyl)methyl]-3-methoxybenzene

• ChemBase ID: 66397
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: C(c1cc(ccc1)OC)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: COc1cccc(c1)C(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
• InChI: InChI=1S/C16H15NO3S/c1-12-7-9-15(10-8-12)21(18,19)16(17-2)13-5-4-6-14(11-13)20-3/h4-11,16H,1,3H3
• InChIKey: INJOLCGALKIREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]-3-methoxybenzene; 1-[isocyano(3-methoxyphenyl)methanesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]-3-methoxybenzene; 1-[isocyano(3-methoxyphenyl)methanesulfonyl]-4-methylbenzene
• Synonyms: a-Tosyl-(3-methoxybenzyl) isocyanide; Alpha-Tosyl-(3-methoxybenzyl) isocyanide; Isocyano(3-methoxyphenyl)methyl-4-methylphenyl sulphone

Database IDs

• CAS Number: 394655-17-5
• MDL Number: MFCD04114786
• PubChem SID: 162032135
• PubChem CID: 2771654

CALCULATED PROPERTIES

• Acid pKa: 13.241806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3173952
• LogD (pH = 7.4): 1.3173946
• Log P: 1.3173952
• Molar Refractivity: 90.3032 cm^3
• Polarizability: 32.338562 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+%