ChemSpider 2D Image | [(1S)-5-{3-[2-Propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid | C30H35NO4S

[(1S)-5-{3-[2-Propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid

  • Molecular FormulaC30H35NO4S
  • Average mass505.668 Da
  • Monoisotopic mass505.228668 Da
  • ChemSpider ID8634256
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(1S)-5-{3-[2-Propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid [ACD/IUPAC Name]
[(1S)-5-{3-[2-Propyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Indene-1-acetic acid, 2,3-dihydro-5-[3-[2-propyl-4-(4,5,6,7-tetrahydro-2-benzothiazolyl)phenoxy]propoxy]-, (1S)- [ACD/Index Name]
Acide [(1S)-5-{3-[2-propyl-4-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)phénoxy]propoxy}-2,3-dihydro-1H-indén-1-yl]acétique [French] [ACD/IUPAC Name]
Indanylacetic Acid Analog, 34p

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.0±35.7 °C
Index of Refraction: 1.599
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 31186.74
ACD/KOC (pH 5.5): 29720.61
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 499.09
ACD/KOC (pH 7.4): 475.62
Polar Surface Area: 97 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 420.3±3.0 cm3

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