sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C7H3F3NNaO3S — CID 70531470

IUPACsodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(C(F)(F)F)S[C@H]2CC(=O)N12.[Na+]
InChIInChI=1S/C7H4F3NO3S.Na/c8-7(9,10)5-4(6(13)14)11-2(12)1-3(11)15-5;/h3H,1H2,(H,13,14);/q;+1/p-1/t3-;/m0./s1
InChIKeyXXHNSHUMDDXWSL-DFWYDOINSA-M
MW261.16 g/mol
LogP-3.18
Rot. Bonds1

About sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70531470) has the molecular formula C7H3F3NNaO3S and a molecular weight of 261.16 g/mol. Its IUPAC name is sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70531470
Molecular FormulaC7H3F3NNaO3S
Molecular Weight261.16 g/mol
Exact Mass260.97
IUPAC Namesodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(C(F)(F)F)S[C@H]2CC(=O)N12.[Na+]
InChIInChI=1S/C7H4F3NO3S.Na/c8-7(9,10)5-4(6(13)14)11-2(12)1-3(11)15-5;/h3H,1H2,(H,13,14);/q;+1/p-1/t3-;/m0./s1
InChIKeyXXHNSHUMDDXWSL-DFWYDOINSA-M
XLogP-3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70434836
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797898
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154447180
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712

Frequently Asked Questions

What is the IUPAC name of sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70531470) is sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=C(C(F)(F)F)S[C@H]2CC(=O)N12.[Na+].
What is the InChIKey of sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XXHNSHUMDDXWSL-DFWYDOINSA-M. The full InChI is InChI=1S/C7H4F3NO3S.Na/c8-7(9,10)5-4(6(13)14)11-2(12)1-3(11)15-5;/h3H,1H2,(H,13,14);/q;+1/p-1/t3-;/m0./s1.
What are the key properties of sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 261.16 g/mol, XLogP of -3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70531470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).