ChemSpider 2D Image | (2S,5S,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide | C16H18N2O5S

(2S,5S,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide

  • Molecular FormulaC16H18N2O5S
  • Average mass350.389 Da
  • Monoisotopic mass350.093628 Da
  • ChemSpider ID32696566

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5S,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure-4-oxid [German] [ACD/IUPAC Name]
(2S,5S,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-, 4-oxide, (2S,5S,6R)- [ACD/Index Name]
Acide (2S,5S,6R) 4-oxyde de 3,3-diméthyl-7-oxo-6-[(2-phénylacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
[2S-(2,5,6)]-3,3-Dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide
1-Oxo-6-(2-phenylacetylamino)-1-penicillanic acid
4052-54-4 [RN]
Benzylpenicillin S-oxide
Penicillin G sulfoxide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 415.1±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 81.6±5.0 dyne/cm
Molar Volume: 231.4±5.0 cm3

Click to predict properties on the Chemicalize site


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