sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H14F3N2NaO7S2 — CID 90672862

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)CC(F)(F)F)[C@H]2SC1.[Na+]
InChIInChI=1S/C14H15F3N2O7S2.Na/c1-6(20)26-2-7-3-27-12-9(11(22)19(12)10(7)13(23)24)18-8(21)4-28(25)5-14(15,16)17;/h9,12H,2-5H2,1H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,12-,28?;/m1./s1
InChIKeyAKBANQHNEQIDGQ-SWSATRMASA-M
MW466.39 g/mol
LogP-4.73
Rot. Bonds7

About sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90672862) has the molecular formula C14H14F3N2NaO7S2 and a molecular weight of 466.39 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90672862
Molecular FormulaC14H14F3N2NaO7S2
Molecular Weight466.39 g/mol
Exact Mass466.01
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)CC(F)(F)F)[C@H]2SC1.[Na+]
InChIInChI=1S/C14H15F3N2O7S2.Na/c1-6(20)26-2-7-3-27-12-9(11(22)19(12)10(7)13(23)24)18-8(21)4-28(25)5-14(15,16)17;/h9,12H,2-5H2,1H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,12-,28?;/m1./s1
InChIKeyAKBANQHNEQIDGQ-SWSATRMASA-M
XLogP-4.73
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 5-4.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90672862) is sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)CC(F)(F)F)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AKBANQHNEQIDGQ-SWSATRMASA-M. The full InChI is InChI=1S/C14H15F3N2O7S2.Na/c1-6(20)26-2-7-3-27-12-9(11(22)19(12)10(7)13(23)24)18-8(21)4-28(25)5-14(15,16)17;/h9,12H,2-5H2,1H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,12-,28?;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 466.39 g/mol, XLogP of -4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90672862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).