ChemSpider 2D Image | O,O',O''-[(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl] tris[dihydrogen (phosphorothioate)] | C6H15O12P3S3

O,O',O''-[(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl] tris[dihydrogen (phosphorothioate)]

  • Molecular FormulaC6H15O12P3S3
  • Average mass468.292 Da
  • Monoisotopic mass467.893829 Da
  • ChemSpider ID68026602

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1,2,3,4,5,6-Cyclohexanehexol, 1,2,4-tris(dihydrogen phosphorothioate), (1R,2R,3S,4R,5R,6S)- [ACD/Index Name]
O,O',O''-[(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexanetriyl] tris[dihydrogen (phosphorothioate)] [ACD/IUPAC Name]
O,O',O''-[(1R,2R,3S,4R,5R,6S)-3,5,6-Trihydroxy-1,2,4-cyclohexantriyl]tris[dihydrogen(phosphorothioat)] [German] [ACD/IUPAC Name]
Tris[dihydrogéno(phosphorothioate)] de O,O',O''-[(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxy-1,2,4-cyclohexanetriyle] [French] [ACD/IUPAC Name]
118245-69-5 [RN]
D-myo-Inositol 1,4,5-tris(thiophosphoric acid)

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

Density: 2.2±0.1 g/cm3
Boiling Point: 840.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.9±6.0 kJ/mol
Flash Point: 462.1±37.1 °C
Index of Refraction: 1.772
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.19
ACD/LogD (pH 5.5): -9.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 187.3±5.0 dyne/cm
Molar Volume: 211.1±5.0 cm3

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