ChemSpider 2D Image | 5-{[(4-Isobutylphenyl)sulfonyl]methyl}-2-furoic acid | C16H18O5S

5-{[(4-Isobutylphenyl)sulfonyl]methyl}-2-furoic acid

  • Molecular FormulaC16H18O5S
  • Average mass322.376 Da
  • Monoisotopic mass322.087494 Da
  • ChemSpider ID24595196

More details:

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

2-Furancarboxylic acid, 5-[[[4-(2-methylpropyl)phenyl]sulfonyl]methyl]- [ACD/Index Name]
5-{[(4-Isobutylphenyl)sulfonyl]methyl}-2-furoesäure [German] [ACD/IUPAC Name]
5-{[(4-Isobutylphenyl)sulfonyl]methyl}-2-furoic acid [ACD/IUPAC Name]
Acide 5-{[(4-isobutylphényl)sulfonyl]méthyl}-2-furoïque [French] [ACD/IUPAC Name]
1223884-90-9 [RN]
5-(((4-isobutylphenyl)sulfonyl)methyl)furan-2-carboxylic acid
5-({[4-(2-methylpropyl)phenyl]sulfonyl}methyl)furan-2-carboxylic acid
5-(4-Isobutyl-benzenesulfonylmethyl)-furan-2-carboxylic acid
5-{[4-(2-METHYLPROPYL)BENZENESULFONYL]METHYL}FURAN-2-CARBOXYLIC ACID
MFCD14703546 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 279.5±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.38
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 253.4±3.0 cm3

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