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

• ChemBase ID: 73554
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cc2c(cc1)OCO2)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13NO4S/c1-11-3-6-13(7-4-11)22(18,19)16(17-2)12-5-8-14-15(9-12)21-10-20-14/h3-9,16H,10H2,1H3
• InChIKey: XTRBMIRETKHRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[isocyano(4-methylbenzenesulfonyl)methyl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[isocyano(4-methylbenzenesulfonyl)methyl]-2H-1,3-benzodioxole
• Synonyms: 5-[Isocyano(toluene-4-sulphonyl)methyl]-1,3-benzodioxole

Database IDs

• CAS Number: 428816-43-7
• MDL Number: MFCD06245427
• PubChem SID: 162038473
• PubChem CID: 2771737

CALCULATED PROPERTIES

• Acid pKa: 13.559932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0983
• LogD (pH = 7.4): 1.0982996
• Log P: 1.0983
• Molar Refractivity: 89.6069 cm^3
• Polarizability: 32.30245 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic