Formula |
C13H13F3N6O4S3 |
IUPAC Name |
(6r,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
Molecular Mass |
470.470 g·mol−1 |
Heat of Formation |
-798.3 ± 16.7 kJ·mol−1 |
Dipole Moment |
4.91 ± 1.08 D |
Volume |
477.35 Å 3 |
Surface Area |
392.27 Å 2 |
HOMO Energy |
-9.27 ± 0.55 eV |
LUMO Energy |
-1.63 ± eV |
Point Group Symmetry |
C1
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Synonyms
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- (6r,7r)-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[2-(trifluoromethylsulfanyl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6r,7r)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6r,7r)-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-7-[[1-oxo-2-(trifluoromethylthio)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6r,7r)-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-7-[[2-(trifluoromethylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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InChIKey |
HGXLJRWXCXSEJO-GMSGAONNSA-N |
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Elements |
C
F
H
O
N
S
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