methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate

• ChemBase ID: 174393
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C(=O)OC)C)C
• Canonical SMILES: COC(=O)N(S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C10H13NO4S/c1-8-4-6-9(7-5-8)16(13,14)11(2)10(12)15-3/h4-7H,1-3H3
• InChIKey: HNFZTGPTWQRQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate
• IUPAC Traditional name: methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate
• Synonyms: Methyl N-Methyl(p-tosyl)carbamate; Methyl[(4-methylphenyl)sulfonyl]carbamic Acid Methyl Ester; Methyl(p-tolylsulfonyl)carbamic Acid Methyl Ester; N-Methyl(p-tosyl)carbamic Acid Methyl Ester

Database IDs

• CAS Number: 32258-50-7
• PubChem SID: 164230303
• PubChem CID: 562882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9242735
• LogD (pH = 7.4): 1.9242735
• Log P: 1.9242735
• Molar Refractivity: 59.3433 cm^3
• Polarizability: 23.72328 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M330895

N-Methyl(p-tosyl)carbamic Acid Methyl Ester is a methyl ester derivative of N-[(arylsulfonyl)methyl]carbamates that display intramolecular shielding.

REFERENCES

• Van der Werf, S. et al.: Rec. Trav. Chim. Pays-Bas, 89, 423 (1970)