ChemSpider 2D Image | (3S)-2-(4-Biphenylylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid | C22H19NO4S

(3S)-2-(4-Biphenylylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC22H19NO4S
  • Average mass393.456 Da
  • Monoisotopic mass393.103485 Da
  • ChemSpider ID70676324

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-2-(4-Biphenylylsulfonyl)-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-(4-Biphenylylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 2-([1,1'-biphenyl]-4-ylsulfonyl)-1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]
Acide (3S)-2-(4-biphénylylsulfonyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 333.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 38.23
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 83 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 292.1±3.0 cm3

Click to predict properties on the Chemicalize site


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