diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 158356
• Molecular Formular: C8H19O4PS3
• Molecular Mass: 306.402821
• Monoisotopic Mass: 306.01830872
• SMILES: CCOP(=S)(OCC)SCCS(=O)(=O)CC
• Canonical SMILES: CCOP(=S)(SCCS(=O)(=O)CC)OCC
• InChI: InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3
• InChIKey: BKVJOVPVLOJPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: disulfoton sulfone
• Synonyms: Disulfoton-sulfone; 乙拌磷砜

Database IDs

• CAS Number: 2497-06-5
• MDL Number: MFCD00155401
• Beilstein Number: 1713538
• PubChem SID: 24897393; 24869496; 162252492
• PubChem CID: 17241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1721961
• LogD (pH = 7.4): 1.1721961
• Log P: 1.1721961
• Molar Refractivity: 74.9292 cm^3
• Polarizability: 30.861164 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TD8925000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28
• Safety Statements: 28.1-36/37-45; 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 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C8H19O4PS3

DETAILS

Sigma Aldrich - 45871

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