ChemSpider 2D Image | (1R,2R,4S,5R)-2-(1-Benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid | C16H16O6S

(1R,2R,4S,5R)-2-(1-Benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid

  • Molecular FormulaC16H16O6S
  • Average mass336.360 Da
  • Monoisotopic mass336.066772 Da
  • ChemSpider ID35035746

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,4S,5R)-2-(1-Benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4S,5R)-2-(1-Benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid [ACD/IUPAC Name]
(1r,2r,4s,5r)-2-(Benzo[b]thiophen-5-Yl)methyl-1,4,5-Trihydroxy-3-Oxocyclohexane-1-Carboxylic Acid
Acide (1R,2R,4S,5R)-2-(1-benzothiophén-5-ylméthyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-(benzo[b]thien-5-ylmethyl)-1,4,5-trihydroxy-3-oxo-, (1R,2R,4S,5R)- [ACD/Index Name]
BZ5

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

Density: 1.6±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 100.0±3.0 dyne/cm
Molar Volume: 206.5±3.0 cm3

Click to predict properties on the Chemicalize site


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