ChemSpider 2D Image | (2S,3R,5R,6S)-2,3,4,5,6-Pentafluoro-1,7-heptanediyl bis(4-methylbenzenesulfonate) | C21H23F5O6S2

(2S,3R,5R,6S)-2,3,4,5,6-Pentafluoro-1,7-heptanediyl bis(4-methylbenzenesulfonate)

  • Molecular FormulaC21H23F5O6S2
  • Average mass530.526 Da
  • Monoisotopic mass530.085632 Da
  • ChemSpider ID30659042

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,5R,6S)-2,3,4,5,6-Pentafluor-1,7-heptandiyl-bis(4-methylbenzolsulfonat) [German] [ACD/IUPAC Name]
(2S,3R,5R,6S)-2,3,4,5,6-Pentafluoro-1,7-heptanediyl bis(4-methylbenzenesulfonate) [ACD/IUPAC Name]
1,7-Heptanediol, 2,3,4,5,6-pentafluoro-, bis(4-methylbenzenesulfonate), (2S,3R,5R,6S)- [ACD/Index Name]
Bis(4-méthylbenzènesulfonate) de (2S,3R,5R,6S)-2,3,4,5,6-pentafluoro-1,7-heptanediyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 638.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 340.0±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 420.12
ACD/KOC (pH 5.5): 2626.73
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 420.12
ACD/KOC (pH 7.4): 2626.73
Polar Surface Area: 104 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 390.8±3.0 cm3

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