Found 1 result

Search term: ZXRUJVFKCWJEED-QHWMMSMNSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2E)-3-{4-[(1S,4S,6R)-6-[(3-Chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}acrylic acid | C27H21ClO7S

(2E)-3-{4-[(1S,4S,6R)-6-[(3-Chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}acrylic acid

  • Molecular FormulaC27H21ClO7S
  • Average mass524.969 Da
  • Monoisotopic mass524.069641 Da
  • ChemSpider ID59053223

  • 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

(2E)-3-{4-[(1S,4S,6R)-6-[(3-Chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{4-[(1S,4S,6R)-6-[(3-Chlorphenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{4-[(1S,4S,6R)-6-[(3-chlorophénoxy)sulfonyl]-3-(4-hydroxyphényl)-7-oxabicyclo[2.2.1]hept-2-én-2-yl]phényl}acrylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 759.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 413.0±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 491.49
ACD/KOC (pH 5.5): 1495.87
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 7.72
ACD/KOC (pH 7.4): 23.51
Polar Surface Area: 119 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 339.2±5.0 cm3

Click to predict properties on the Chemicalize site


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