ChemSpider 2D Image | COMPOUND 19 | C27H29NO4S

COMPOUND 19

  • Molecular FormulaC27H29NO4S
  • Average mass463.589 Da
  • Monoisotopic mass463.181732 Da
  • ChemSpider ID26329772

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S)-3-(4-Hydroxyphenyl)-2-{4-[(2S)-2-(1-pyrrolidinyl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol [German] [ACD/IUPAC Name]
(2S,3S)-3-(4-Hydroxyphenyl)-2-{4-[(2S)-2-(1-pyrrolidinyl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol [ACD/IUPAC Name]
(2S,3S)-3-(4-Hydroxyphényl)-2-{4-[(2S)-2-(1-pyrrolidinyl)propoxy]phényl}-2,3-dihydro-1,4-benzoxathiin-6-ol [French] [ACD/IUPAC Name]
1,4-Benzoxathiin-6-ol, 2,3-dihydro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-(1-pyrrolidinyl)propoxy]phenyl]-, (2S,3S)- [ACD/Index Name]
COMPOUND 19
(2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
31112-66-0 [RN]
Compound 18

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 46.60
Polar Surface Area: 87 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 362.9±3.0 cm3

Click to predict properties on the Chemicalize site


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