1-({bis[(2-ethylhexyl)sulfanyl]phosphoryl}sulfanyl)-2-ethylhexane

• ChemBase ID: 156920
• Molecular Formular: C24H51OPS3
• Molecular Mass: 482.829901
• Monoisotopic Mass: 482.28396588
• SMILES: CCCCC(CC)CSP(=O)(SCC(CC)CCCC)SCC(CC)CCCC
• Canonical SMILES: CCCCC(CSP(=O)(SCC(CCCC)CC)SCC(CCCC)CC)CC
• InChI: InChI=1S/C24H51OPS3/c1-7-13-16-22(10-4)19-27-26(25,28-20-23(11-5)17-14-8-2)29-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
• InChIKey: ZYMYBLYKQDZTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({bis[(2-ethylhexyl)sulfanyl]phosphoryl}sulfanyl)-2-ethylhexane
• IUPAC Traditional name: 1-{[bis(2-ethylhexyl)sulfanylphosphoryl]sulfanyl}-2-ethylhexane
• Synonyms: S,S,S-Tris(2-ethylhexyl)phosphorotrithioate; 硫代磷酸三(2-乙基己基)酯

Database IDs

• CAS Number: 181629-03-8
• MDL Number: MFCD11975205
• PubChem SID: 162251057
• PubChem CID: 71312367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.666344
• LogD (pH = 7.4): 10.666344
• Log P: 10.666344
• Molar Refractivity: 144.0401 cm^3
• Polarizability: 57.57094 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3278 6.1/PG 3

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C24H51OPS3

DETAILS

Sigma Aldrich - 11686

General description
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Selectophore is a trademark of Sigma-Aldrich GmbH