sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H12F3N2NaO7S2 — CID 53324783

IUPACsodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CNS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H13F3N2O7S2.Na/c1-9(2)5(8(17)18)15-6(16)4(7(15)23(9,19)20)3-14-24(21,22)10(11,12)13;/h4-5,7,14H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t4-,5+,7-;/m1./s1
InChIKeyYYGLMPMWCRWHRY-PKLNKYFDSA-M
MW416.33 g/mol
LogP-5.46
Rot. Bonds4

About sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53324783) has the molecular formula C10H12F3N2NaO7S2 and a molecular weight of 416.33 g/mol. Its IUPAC name is sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53324783
Molecular FormulaC10H12F3N2NaO7S2
Molecular Weight416.33 g/mol
Exact Mass415.99
IUPAC Namesodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CNS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H13F3N2O7S2.Na/c1-9(2)5(8(17)18)15-6(16)4(7(15)23(9,19)20)3-14-24(21,22)10(11,12)13;/h4-5,7,14H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t4-,5+,7-;/m1./s1
InChIKeyYYGLMPMWCRWHRY-PKLNKYFDSA-M
XLogP-5.46
TPSA140.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 5-5.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53324783) is sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CNS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YYGLMPMWCRWHRY-PKLNKYFDSA-M. The full InChI is InChI=1S/C10H13F3N2O7S2.Na/c1-9(2)5(8(17)18)15-6(16)4(7(15)23(9,19)20)3-14-24(21,22)10(11,12)13;/h4-5,7,14H,3H2,1-2H3,(H,17,18);/q;+1/p-1/t4-,5+,7-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 416.33 g/mol, XLogP of -5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53324783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).