ChemSpider 2D Image | 3-[1-({1-[(Benzyloxy)carbonyl]-4-piperidinyl}sulfonyl)-4-piperidinyl]-5-chloro-1-benzothiophene-2-carboxylic acid | C27H29ClN2O6S2

3-[1-({1-[(Benzyloxy)carbonyl]-4-piperidinyl}sulfonyl)-4-piperidinyl]-5-chloro-1-benzothiophene-2-carboxylic acid

  • Molecular FormulaC27H29ClN2O6S2
  • Average mass577.112 Da
  • Monoisotopic mass576.115540 Da
  • ChemSpider ID127361146

More details:

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

1-Piperidinecarboxylic acid, 4-[[4-(2-carboxy-5-chlorobenzo[b]thien-3-yl)-1-piperidinyl]sulfonyl]-, 1-(phenylmethyl) ester [ACD/Index Name]
3-[1-({1-[(Benzyloxy)carbonyl]-4-piperidinyl}sulfonyl)-4-piperidinyl]-5-chlor-1-benzothiophen-2-carbonsäure [German] [ACD/IUPAC Name]
3-[1-({1-[(Benzyloxy)carbonyl]-4-piperidinyl}sulfonyl)-4-piperidinyl]-5-chloro-1-benzothiophene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-[1-({1-[(benzyloxy)carbonyl]-4-pipéridinyl}sulfonyl)-4-pipéridinyl]-5-chloro-1-benzothiophène-2-carboxylique [French] [ACD/IUPAC Name]
5-Chloro-3-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 409.1±35.7 °C
Index of Refraction: 1.690
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 147.86
ACD/KOC (pH 5.5): 314.38
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 31.76
Polar Surface Area: 141 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 387.8±5.0 cm3

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