dimethyl[(4-methylbenzenesulfonyl)imino]-λ6-sulfanone

• ChemBase ID: 137096
• Molecular Formular: C9H13NO3S2
• Molecular Mass: 247.33442
• Monoisotopic Mass: 247.03368528
• SMILES: Cc1ccc(cc1)S(=O)(=O)N=S(=O)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N=S(=O)(C)C
• InChI: InChI=1S/C9H13NO3S2/c1-8-4-6-9(7-5-8)15(12,13)10-14(2,3)11/h4-7H,1-3H3
• InChIKey: IRNAWARRPQUZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-methylbenzenesulfonyl)imino]-λ^6-sulfanone
• IUPAC Traditional name: dimethyl[(4-methylbenzenesulfonyl)imino]-λ^6-sulfanone
• Synonyms: S,S-Dimethyl-N-(p-tolylsulfonyl)sulfoximine; N-(p-Toluenesulfonyl)dimethylsulfoximine; S,S-Dimethyl-N-(p-toluenesulfonyl)sulfoximine; S,S-二甲基-N-(对甲苯磺酰基)磺基肟

Database IDs

• CAS Number: 22236-45-9
• EC Number: 244-861-2
• MDL Number: MFCD00013922
• Beilstein Number: 2119329
• PubChem SID: 162231361
• PubChem CID: 99226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37118104
• LogD (pH = 7.4): 0.37118104
• Log P: 0.37118107
• Molar Refractivity: 60.7472 cm^3
• Polarizability: 24.772255 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169 °C(lit.); 167-169°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SO2N=S(O)(CH3)2

REFERENCES

• Methylene-transfer agent. For reviews, see: Acc. Chem. Res., 6, 341 (1973); Chem. Soc. Rev., 4, 189 (1975). The anion adds to carbonyl compounds to give epoxides which can react with a further mole of reagent with ring expansion to give 2,2-disubstituted oxetanes: J. Am. Chem. Soc., 101, 6135 (1979); 105, 252 (1983):