diethyl {[(2-methylpropane-2-sulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 157088
• Molecular Formular: C9H21O4PS3
• Molecular Mass: 320.429401
• Monoisotopic Mass: 320.03395878
• SMILES: CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C
• Canonical SMILES: CCOP(=S)(SCS(=O)(=O)C(C)(C)C)OCC
• InChI: InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3
• InChIKey: DWZSTEUTHNUVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(2-methylpropane-2-sulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: terbufos sulfone
• Synonyms: Terbufos-sulfone; 特丁磷砜

Database IDs

• CAS Number: 56070-16-7
• MDL Number: MFCD01863139
• Beilstein Number: 2279368
• PubChem SID: 24869696; 162251225
• PubChem CID: 41718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3074703
• LogD (pH = 7.4): 2.3074703
• Log P: 2.3074703
• Molar Refractivity: 78.6505 cm^3
• Polarizability: 32.697224 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350; P260-P264-P280-P284-P302 + P350-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 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H21O4PS3

DETAILS

Sigma Aldrich - 31580

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

Sigma Aldrich - 46043

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