ChemSpider 2D Image | (4R,6R,7S)-2-(2-Cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid | C14H18O5S

(4R,6R,7S)-2-(2-Cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

  • Molecular FormulaC14H18O5S
  • Average mass298.355 Da
  • Monoisotopic mass298.087494 Da
  • ChemSpider ID25058209

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,6R,7S)-2-(2-Cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,6R,7S)-2-(2-Cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid [ACD/IUPAC Name]
Acide (4R,6R,7S)-2-(2-cyclopropyléthyl)-4,6,7-trihydroxy-4,5,6,7-tétrahydro-1-benzothiophène-4-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-4-carboxylic acid, 2-(2-cyclopropylethyl)-4,5,6,7-tetrahydro-4,6,7-trihydroxy-, (4R,6R,7S)- [ACD/Index Name]
JPS

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

Density: 1.6±0.1 g/cm3
Boiling Point: 548.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 285.7±30.1 °C
Index of Refraction: 1.705
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 94.1±3.0 dyne/cm
Molar Volume: 189.5±3.0 cm3

Click to predict properties on the Chemicalize site


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