ChemSpider 2D Image | (4R,6R,7S)-4,6,7-Trihydroxy-2-[(1E)-1-propen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid | C12H14O5S

(4R,6R,7S)-4,6,7-Trihydroxy-2-[(1E)-1-propen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

  • Molecular FormulaC12H14O5S
  • Average mass270.302 Da
  • Monoisotopic mass270.056183 Da
  • ChemSpider ID25058362
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4R,6R,7S)-4,6,7-Trihydroxy-2-[(1E)-1-propen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,6R,7S)-4,6,7-Trihydroxy-2-[(1E)-1-propen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid [ACD/IUPAC Name]
(4r,6r,7s)-4,6,7-Trihydroxy-2-[(1e)-Prop-1-En-1-Yl]-4,5,6,7-Tetrahydro-1-Benzothiophene-4-Carboxylic Acid
Acide (4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-1-propén-1-yl]-4,5,6,7-tétrahydro-1-benzothiophène-4-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-4-carboxylic acid, 4,5,6,7-tetrahydro-4,6,7-trihydroxy-2-[(1E)-1-propen-1-yl]-, (4R,6R,7S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 568.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.743
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 97.5±3.0 dyne/cm
Molar Volume: 168.4±3.0 cm3

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