ChemSpider 2D Image | 2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl ethyl 5-nitroisophthalate | C17H20N2O9S

2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl ethyl 5-nitroisophthalate

  • Molecular FormulaC17H20N2O9S
  • Average mass428.414 Da
  • Monoisotopic mass428.088959 Da
  • ChemSpider ID21982309

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzenedicarboxylic acid, 5-nitro-, ethyl 2-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl ethyl 5-nitroisophthalate [ACD/IUPAC Name]
2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl-ethyl-5-nitroisophthalat [German] [ACD/IUPAC Name]
5-Nitroisophtalate de 2-[(1,1-dioxydotétrahydro-3-thiophényl)(méthyl)amino]-2-oxoéthyle et d'éthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 692.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.7±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.43
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.43
Polar Surface Area: 161 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 291.7±5.0 cm3

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