ChemSpider 2D Image | (2S)-2,3-Bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate | C14H20N4O12S3

(2S)-2,3-Bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

  • Molecular FormulaC14H20N4O12S3
  • Average mass532.523 Da
  • Monoisotopic mass532.023987 Da
  • ChemSpider ID25061040

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2,3-Bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate [ACD/IUPAC Name]
(2S)-2,3-Bis(nitrooxy)propyl-ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(4S,6S)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethyl-, (2S)-2,3-bis(nitrooxy)propyl ester [ACD/Index Name]
Éthyl[(4S,6S)-6-méthyl-7,7-dioxydo-2-sulfamoyl-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-4-yl]carbamate de (2S)-2,3-bis(nitrooxy)propyle [French] [ACD/IUPAC Name]
NKX

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

Density: 1.7±0.1 g/cm3
Boiling Point: 743.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 403.7±35.7 °C
Index of Refraction: 1.631
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.48
ACD/KOC (pH 5.5): 224.00
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 221.64
Polar Surface Area: 279 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 84.2±5.0 dyne/cm
Molar Volume: 313.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement