4-cyanophenyl N,N-dimethylsulfamate

• ChemBase ID: 86032
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: S(=O)(=O)(Oc1ccc(cc1)C#N)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Oc1ccc(cc1)C#N)C
• InChI: InChI=1S/C9H10N2O3S/c1-11(2)15(12,13)14-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
• InChIKey: JEYKIXBOCPVDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl N,N-dimethylsulfamate
• IUPAC Traditional name: 4-cyanophenyl N,N-dimethylsulfamate
• Synonyms: 4-cyanophenyl N,N-dimethylsulphamate; 4-cyanophenyl N,N-dimethylsulfamate

Database IDs

• CAS Number: 164648-84-4
• MDL Number: MFCD00052171
• PubChem SID: 162073148
• PubChem CID: 2739981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92293954
• LogD (pH = 7.4): 0.92293954
• Log P: 0.92293954
• Molar Refractivity: 55.0811 cm^3
• Polarizability: 21.879486 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%