ChemSpider 2D Image | (2E)-3-(3-{[8-(4-Methoxyphenyl)octyl]oxy}-6-[(phenylsulfanyl)methyl]-2-pyridinyl)acrylic acid | C30H35NO4S

(2E)-3-(3-{[8-(4-Methoxyphenyl)octyl]oxy}-6-[(phenylsulfanyl)methyl]-2-pyridinyl)acrylic acid

  • Molecular FormulaC30H35NO4S
  • Average mass505.668 Da
  • Monoisotopic mass505.228668 Da
  • ChemSpider ID23197329
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3-{[8-(4-Methoxyphenyl)octyl]oxy}-6-[(phenylsulfanyl)methyl]-2-pyridinyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(3-{[8-(4-Methoxyphenyl)octyl]oxy}-6-[(phenylsulfanyl)methyl]-2-pyridinyl)acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-(3-{[8-(4-methoxyphenyl)octyl]oxy}-6-[(phenylsulfanyl)methyl]pyridin-2-yl)prop-2-enoic acid
2-Propenoic acid, 3-[3-[[8-(4-methoxyphenyl)octyl]oxy]-6-[(phenylthio)methyl]-2-pyridinyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(3-{[8-(4-méthoxyphényl)octyl]oxy}-6-[(phénylsulfanyl)méthyl]-2-pyridinyl)acrylique [French] [ACD/IUPAC Name]
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 681.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.1±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 598.83
ACD/KOC (pH 5.5): 622.22
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 48.41
ACD/KOC (pH 7.4): 50.30
Polar Surface Area: 94 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 425.6±5.0 cm3

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