diethyl {[(ethanesulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 90344
• Molecular Formular: C7H17O4PS3
• Molecular Mass: 292.376241
• Monoisotopic Mass: 292.00265865
• SMILES: P(=S)(SCS(=O)(=O)CC)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCS(=O)(=O)CC)OCC
• InChI: InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3
• InChIKey: YVPSNUIHHFTTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(ethanesulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: phorate sulfone
• Synonyms: Phorate-sulphone; O,O-Diethyl S-[(ethylsulphonyl)methyl] dithiophosphate; Phorat-sulfone; 甲拌磷砜

Database IDs

• CAS Number: 2558-04-7; 2588-04-7
• MDL Number: MFCD01863776
• Beilstein Number: 2506019
• PubChem SID: 162077161; 24869679
• PubChem CID: 17425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3059402
• LogD (pH = 7.4): 1.3059402
• Log P: 1.3059402
• Molar Refractivity: 69.7595 cm^3
• Polarizability: 29.034199 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic
• RTECS: TD9100000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3278 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H17O4PS3

DETAILS

Sigma Aldrich - 46031

Legal Information
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