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Inherent Properties, Identifiers and References
ChemSpider ID: 13861486
Empirical Formula: C16H20O6P2S3
Molecular Weight: 466.4689
Nominal Mass: 466 Da
Average Mass: 466.4689 Da
Monoisotopic Mass: 465.98972 Da
Quick Links: Permalink Similar Isomers
Systematic Name: [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethox​y-thioxo-phosphorane
SMILES: COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC
InChI:
InChIKey: -
(Details...) Predicted Properties
LogP: ACD/LogP: 5.96
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.96 ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 5.5): 19865.72 ACD/BCF (pH 7.4): 19865.72
ACD/KOC (pH 5.5): 41511.59 ACD/KOC (pH 7.4): 41511.59
#H bond acceptors: 6 #H bond donors: 0
#Freely Rotating Bonds: 10 Polar Surface Area: 164.48 Å2
Index of Refraction: 1.612 Molar Refractivity: 115.9 cm3
Molar Volume: 333.1 cm3 Polarizability: 45.94 10-24cm3
Surface Tension: 61.8 dyne/cm Density: 1.4 g/cm3
Flash Point: 267.4 °C Enthalpy of Vaporization: 76.12 kJ/mol
Boiling Point: 518.5 °C at 760 mmHg Vapour Pressure: 2.44E-10 mmHg at 25°C