(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid

C9H8F3NO5S — CID 162330905

IUPAC(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.C2HF3O2/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,10,11);(H,6,7)/t6-;/m1./s1
InChIKeyAVQCKLNWCHENHK-FYZOBXCZSA-N
MW299.23 g/mol
LogP0.89
Rot. Bonds1

About (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162330905) has the molecular formula C9H8F3NO5S and a molecular weight of 299.23 g/mol. Its IUPAC name is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162330905
Molecular FormulaC9H8F3NO5S
Molecular Weight299.23 g/mol
Exact Mass299.01
IUPAC Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.C2HF3O2/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,10,11);(H,6,7)/t6-;/m1./s1
InChIKeyAVQCKLNWCHENHK-FYZOBXCZSA-N
XLogP0.89
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162330905) is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CN2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AVQCKLNWCHENHK-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H7NO3S.C2HF3O2/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,10,11);(H,6,7)/t6-;/m1./s1.
What are the key properties of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 299.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162330905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).