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

• ChemBase ID: 73482
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cc(c(c(c1)OC)OC)OC)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H19NO5S/c1-12-6-8-14(9-7-12)25(20,21)18(19-2)13-10-15(22-3)17(24-5)16(11-13)23-4/h6-11,18H,1,3-5H3
• InChIKey: WNPVZANXRCPJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2,3-trimethoxybenzene
• Synonyms: 5-[Isocyano-(4-methylphenyl)sulphonyl)]-1,2,3-trimethoxymethylbenzene

Database IDs

• CAS Number: 324519-54-2
• MDL Number: MFCD06245397
• PubChem SID: 162038401
• PubChem CID: 2771706

CALCULATED PROPERTIES

• Acid pKa: 13.862653
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0020527
• LogD (pH = 7.4): 1.0020525
• Log P: 1.0020527
• Molar Refractivity: 103.2296 cm^3
• Polarizability: 37.39907 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic