Found 11 results

Search term: MF = 'C_{21}H_{21}BrO_{3}S'
ChemSpider 2D Image | (3S,3aS,5aS,9bS)-3-{[(2-Bromophenyl)sulfanyl]methyl}-5a,9-dimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione | C21H21BrO3S

(3S,3aS,5aS,9bS)-3-{[(2-Bromophenyl)sulfanyl]methyl}-5a,9-dimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione

  • Molecular FormulaC21H21BrO3S
  • Average mass433.359 Da
  • Monoisotopic mass432.039459 Da
  • ChemSpider ID59006210

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,3aS,5aS,9bS)-3-{[(2-Bromophenyl)sulfanyl]methyl}-5a,9-dimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione [ACD/IUPAC Name]
(3S,3aS,5aS,9bS)-3-{[(2-Bromophényl)sulfanyl]méthyl}-5a,9-diméthyl-3a,5,5a,9b-tétrahydronaphto[1,2-b]furane-2,8(3H,4H)-dione [French] [ACD/IUPAC Name]
(3S,3aS,5aS,9bS)-3-{[(2-Bromphenyl)sulfanyl]methyl}-5a,9-dimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dion [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3-[[(2-bromophenyl)thio]methyl]-3a,5,5a,9b-tetrahydro-5a,9-dimethyl-, (3S,3aS,5aS,9bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 588.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.9±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2739.28
ACD/KOC (pH 5.5): 10052.07
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2739.28
ACD/KOC (pH 7.4): 10052.07
Polar Surface Area: 69 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 294.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement