ChemSpider 2D Image | (2S)-2-(3-Oxo-1,2-benzothiazol-2(3H)-yl)-3-phenylpropanoic acid | C16H13NO3S

(2S)-2-(3-Oxo-1,2-benzothiazol-2(3H)-yl)-3-phenylpropanoic acid

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID21790971

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(3-Oxo-1,2-benzothiazol-2(3H)-yl)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-(3-Oxo-1,2-benzothiazol-2(3H)-yl)-3-phenylpropansäure [German] [ACD/IUPAC Name]
1,2-Benzisothiazole-2(3H)-acetic acid, 3-oxo-α-(phenylmethyl)-, (αS)- [ACD/Index Name]
Acide (2S)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
(2S)-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-3-phenylpropanoic acid
(2S)-2-(3-oxo-1,2-benzothiazol-2-yl)-3-phenylpropanoic acid
(2S)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-3-phenylpropanoic acid
(2S)-2-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-3-phenylpropanoic acid
(S)-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)-3-phenylpropanoic acid
1,2-benzisothiazole-2(3H)-acetic acid, 3-oxo-α-(phenylmethyl), (αS)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 268.9±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.42
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 213.0±3.0 cm3

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