dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

• ChemBase ID: 156573
• Molecular Formular: C6H15O5PS2
• Molecular Mass: 262.284061
• Monoisotopic Mass: 262.00985221
• SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC
• Canonical SMILES: COP(=O)(SCCS(=O)(=O)CC)OC
• InChI: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
• InChIKey: PZIRJMYRYORVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: dimethyl [2-(ethanesulfonyl)ethyl]sulfanylphosphonate
• Synonyms: Demeton-S-methyl-sulfon; S-[2-(Ethylsulfonyl)ethyl]phosphorothioic Acid O,O-Dimethyl Ester; Metasystox R Sulfone; O,O-Dimethyl S-2-(Ethylsulfonyl)ethyl Phosphorothioate; O,O-Dimethyl S-[2-(Ethylsulfonyl)ethyl]thiophosphate; Oxydemetonmethyl Sulfone; S-[2-(Ethylsulfonyl)ethyl] O,O-Dimethyl Phosphorothioate; Demeton-S-methyl Sulfone; 磺吸磷

Database IDs

• CAS Number: 17040-19-6
• EC Number: 241-109-5
• MDL Number: MFCD00055415
• Beilstein Number: 1712536
• PubChem SID: 162250710; 24868902
• PubChem CID: 28213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43128935
• LogD (pH = 7.4): -0.43128935
• Log P: -0.43128935
• Molar Refractivity: 57.4411 cm^3
• Polarizability: 23.941158 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF9050000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-26-51/53
• Safety Statements: 22-28-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H330-H311-H411
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H15O5PS2

DETAILS

Sigma Aldrich - 45424

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D231375

A metabolite of Demeton-S-methyl (D231370). An organophosphorus pesticide biomarker.

REFERENCES

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)