ChemSpider 2D Image | (5Z)-7-[(1R,2S,3S,5S)-3-{[(4-Iodophenyl)sulfonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid | C22H30INO4S

(5Z)-7-[(1R,2S,3S,5S)-3-{[(4-Iodophenyl)sulfonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid

  • Molecular FormulaC22H30INO4S
  • Average mass531.447 Da
  • Monoisotopic mass531.093994 Da
  • ChemSpider ID4471577

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5Z)-7-[(1R,2S,3S,5S)-3-{[(4-Iodophenyl)sulfonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-[(1R,2S,3S,5S)-3-{[(4-Iodphenyl)sulfonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2S,3S,5S)-3-[[(4-iodophenyl)sulfonyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-[(1R,2S,3S,5S)-3-{[(4-iodophényl)sulfonyl]amino}-6,6-diméthylbicyclo[3.1.1]hept-2-yl]-5-hepténoïque [French] [ACD/IUPAC Name]
(Z)-7-[(1R,2S,3S,5S)-3-[(4-iodophenyl)sulfonylamino]-7,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
I-SAP

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.3±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.5±33.2 °C
Index of Refraction: 1.623
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1798.85
ACD/KOC (pH 5.5): 4371.16
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 28.75
ACD/KOC (pH 7.4): 69.85
Polar Surface Area: 92 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 350.7±5.0 cm3

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