lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate

C6F12LiNO4S — CID 23668080

IUPAClithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.[Li+]
InChIInChI=1S/C6HF12NO4S.Li/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22;/h(H,20,21,22);/q;+1/p-1
InChIKeySAJGJABIOJGLTO-UHFFFAOYSA-M
MW417.05 g/mol
LogP-0.58
Rot. Bonds3

About lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate

lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate (PubChem CID 23668080) has the molecular formula C6F12LiNO4S and a molecular weight of 417.05 g/mol. Its IUPAC name is lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate
PubChem CID23668080
Molecular FormulaC6F12LiNO4S
Molecular Weight417.05 g/mol
Exact Mass416.95
IUPAC Namelithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.[Li+]
InChIInChI=1S/C6HF12NO4S.Li/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22;/h(H,20,21,22);/q;+1/p-1
InChIKeySAJGJABIOJGLTO-UHFFFAOYSA-M
XLogP-0.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate?
The IUPAC name of lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate (CID 23668080) is lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate.
What is the SMILES notation for lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate?
The canonical SMILES for lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.[Li+].
What is the InChIKey of lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate?
The InChIKey is SAJGJABIOJGLTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF12NO4S.Li/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22;/h(H,20,21,22);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate?
lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate has a molecular weight of 417.05 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonate is sourced from PubChem (CID 23668080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).