ChemSpider 2D Image | [{4-[(4E)-2-(1,3-Benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenyl-4-penten-1-yl]phenyl}(difluoro)methyl]phosphonic acid | C31H25F2N4O3PS

[{4-[(4E)-2-(1,3-Benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenyl-4-penten-1-yl]phenyl}(difluoro)methyl]phosphonic acid

  • Molecular FormulaC31H25F2N4O3PS
  • Average mass602.591 Da
  • Monoisotopic mass602.135315 Da
  • ChemSpider ID394957

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[{4-[(4E)-2-(1,3-Benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenyl-4-penten-1-yl]phenyl}(difluor)methyl]phosphonsäure [German] [ACD/IUPAC Name]
[{4-[(4E)-2-(1,3-Benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenyl-4-penten-1-yl]phenyl}(difluoro)methyl]phosphonic acid [ACD/IUPAC Name]
Acide [{4-[(4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phényl-4-pentén-1-yl]phényl}(difluoro)méthyl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [[4-[(4E)-2-(2-benzothiazolyl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenyl-4-penten-1-yl]phenyl]difluoromethyl]- [ACD/Index Name]
{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID
Aryldifluoromethyl-Phosphonic Acid Inhibitor 4
P90

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

Density: 1.4±0.1 g/cm3
Boiling Point: 851.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 469.0±37.1 °C
Index of Refraction: 1.678
Molar Refractivity: 161.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 8.83
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 139 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 427.8±7.0 cm3

Click to predict properties on the Chemicalize site


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