1-(1-isocyanoethanesulfonyl)-4-methylbenzene

• ChemBase ID: 67828
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(S(=O)(=O)c1ccc(C)cc1)(C)[N+]#[C-]
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
• InChI: InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3
• InChIKey: NGOUPILQFWOEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-isocyanoethanesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(1-isocyanoethanesulfonyl)-4-methylbenzene
• Synonyms: 1-Methyl-1-tosylmethylisocyanide

Database IDs

• CAS Number: 58379-80-9
• MDL Number: MFCD05664017
• PubChem SID: 162033563
• PubChem CID: 11052885

CALCULATED PROPERTIES

• Acid pKa: 15.613632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2356509
• LogD (pH = 7.4): -0.2356509
• Log P: -0.2356509
• Molar Refractivity: 64.1416 cm^3
• Polarizability: 22.08035 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%