1-[isocyano(4-methylbenzenesulfonyl)methyl]-2,3-dimethoxybenzene

• ChemBase ID: 78141
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1c(c(ccc1)OC)OC)[N+]#[C-]
• Canonical SMILES: COc1cccc(c1OC)C(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
• InChI: InChI=1S/C17H17NO4S/c1-12-8-10-13(11-9-12)23(19,20)17(18-2)14-6-5-7-15(21-3)16(14)22-4/h5-11,17H,1,3-4H3
• InChIKey: AVQXJHWREIZUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]-2,3-dimethoxybenzene
• Synonyms: alpha-Tosyl-(2,3-dimethoxybenzyl) isocyanide; (2,3-Dimethoxyphenyl)(isocyano)methyl 4-methylphenyl sulphone

Database IDs

• PubChem SID: 162104394
• PubChem CID: 45036846

CALCULATED PROPERTIES

• Acid pKa: 12.27691
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1597239
• LogD (pH = 7.4): 1.1597182
• Log P: 1.1597239
• Molar Refractivity: 96.7664 cm^3
• Polarizability: 34.865753 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant