Deprecated ChemSpider Record

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ChemSpider 2D Image | (3R,4S,5R)-4,5-Dihydroxy-3-[(hydroxyphosphinato)oxy]-1-cyclohexene-1-carboxylate | C7H9O8P

(3R,4S,5R)-4,5-Dihydroxy-3-[(hydroxyphosphinato)oxy]-1-cyclohexene-1-carboxylate

  • Molecular FormulaC7H9O8P
  • Average mass252.116 Da
  • Monoisotopic mass252.004593 Da
  • ChemSpider ID23096204
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:





Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid anion

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

Density: 1.8±0.0 g/cm3
Boiling Point: 585.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±0.0 kJ/mol
Flash Point: 308.1±0.0 °C
Index of Refraction: 1.616
Molar Refractivity: 48.3±0.0 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -5.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 19.1±0.0 10-24cm3
Surface Tension: 103.4±0.0 dyne/cm
Molar Volume: 138.0±0.0 cm3

Click to predict properties on the Chemicalize site






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