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

C9H10F3N2NaO7S2 — CID 53316464

IUPACsodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C9H11F3N2O7S2.Na/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12;/h3-4,6,13H,1-2H3,(H,16,17);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKeyGELAZYAFDUTRMU-ZXSAOVMCSA-M
MW402.30 g/mol
LogP-5.71
Rot. Bonds3

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

sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53316464) has the molecular formula C9H10F3N2NaO7S2 and a molecular weight of 402.30 g/mol. Its IUPAC name is sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-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)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53316464
Molecular FormulaC9H10F3N2NaO7S2
Molecular Weight402.30 g/mol
Exact Mass401.98
IUPAC Namesodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C9H11F3N2O7S2.Na/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12;/h3-4,6,13H,1-2H3,(H,16,17);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKeyGELAZYAFDUTRMU-ZXSAOVMCSA-M
XLogP-5.71
TPSA140.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 5-5.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-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)-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)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53316464) is sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-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)-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)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](NS(=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)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GELAZYAFDUTRMU-ZXSAOVMCSA-M. The full InChI is InChI=1S/C9H11F3N2O7S2.Na/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12;/h3-4,6,13H,1-2H3,(H,16,17);/q;+1/p-1/t3-,4+,6-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 402.30 g/mol, XLogP of -5.71, 3 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)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53316464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).