ChemSpider 2D Image | {3-[({4-[(Isopropylsulfonyl)methyl]phenyl}amino)methyl]phenyl}boronic acid | C17H22BNO4S

{3-[({4-[(Isopropylsulfonyl)methyl]phenyl}amino)methyl]phenyl}boronic acid

  • Molecular FormulaC17H22BNO4S
  • Average mass347.237 Da
  • Monoisotopic mass347.136261 Da
  • ChemSpider ID72924579

More details:

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

{3-[({4-[(Isopropylsulfonyl)methyl]phenyl}amino)methyl]phenyl}boronic acid [ACD/IUPAC Name]
{3-[({4-[(Isopropylsulfonyl)methyl]phenyl}amino)methyl]phenyl}borsäure [German] [ACD/IUPAC Name]
Acide {3-[({4-[(isopropylsulfonyl)méthyl]phényl}amino)méthyl]phényl}boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-[[[4-[[(1-methylethyl)sulfonyl]methyl]phenyl]amino]methyl]phenyl]- [ACD/Index 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: 624.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.5±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.26
ACD/KOC (pH 5.5): 389.43
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 25.98
ACD/KOC (pH 7.4): 345.69
Polar Surface Area: 95 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 275.7±5.0 cm3

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