ChemSpider 2D Image | 3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thiohexopyranosiduronic acid | C16H24O10S2

3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thiohexopyranosiduronic acid

  • Molecular FormulaC16H24O10S2
  • Average mass440.486 Da
  • Monoisotopic mass440.081085 Da
  • ChemSpider ID95637206

More details:

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

3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thiohexopyranosiduronic acid [ACD/IUPAC Name]
3-Isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl-1-thiohexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 1-thiohexopyranosiduronique de 3-isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propén-1-yle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[(hexopyranuronosylthio)mercaptomethylene]-, bis(1-methylethyl) ester [ACD/Index 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: 608.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 297.6±5.0 cm3

Click to predict properties on the Chemicalize site


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