ChemSpider 2D Image | (5aR,8S)Octahydropyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid 1,1-dioxide | C9H15NO4S

(5aR,8S)Octahydropyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid 1,1-dioxide

  • Molecular FormulaC9H15NO4S
  • Average mass233.285 Da
  • Monoisotopic mass233.072174 Da
  • ChemSpider ID34066322
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5aR,8S)Octahydropyrrolo[1,2-b][1,2]thiazepin-8-carbonsäure-1,1-dioxid [German] [ACD/IUPAC Name]
(5aR,8S)Octahydropyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid 1,1-dioxide [ACD/IUPAC Name]
608128-60-5 [RN]
Acide (5aR,8S) 1,1-dioxyde de octahydropyrrolo[1,2-b][1,2]thiazépine-8-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid, octahydro-, 1,1-dioxide, (5aR,8S)- [ACD/Index Name]
Pyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid, octahydro-, 1,1-dioxide,(5aR,8S)-
(5aR,8S)-Octahydro-pyrrolo(1,2-b)(1,2)thiazepine-8-carboxylic acid 1,1-dioxide
(5aR,8S)-octahydropyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid 1,1-dioxide
(5aR,8S)-Octahydro-pyrrolo[1,2-b][1,2]thiazepine-8-carboxylic acid 1,1-dioxide
MFCD23106285

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

Density: 1.4±0.1 g/cm3
Boiling Point: 432.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 215.1±29.3 °C
Index of Refraction: 1.579
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 162.3±5.0 cm3

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