ChemSpider 2D Image | (3S,4S,5R)-3-(3-Bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide | C22H26BrNO4S

(3S,4S,5R)-3-(3-Bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

  • Molecular FormulaC22H26BrNO4S
  • Average mass480.415 Da
  • Monoisotopic mass479.076569 Da
  • ChemSpider ID26325517
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,4S,5R) 1,1-Dioxyde de 3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-(3-Brom-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-(3-Bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[(3-bromo-4-hydroxyphenyl)methyl]-5-[[(3-cyclopropylphenyl)methyl]amino]tetrahydro-, 1,1-dioxide, (3S,4S,5R)- [ACD/Index Name]
3P5

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

Density: 1.5±0.1 g/cm3
Boiling Point: 681.8±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: 1.673
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 16.43
ACD/KOC (pH 5.5): 134.99
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 134.16
ACD/KOC (pH 7.4): 1101.99
Polar Surface Area: 95 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 311.7±5.0 cm3

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