1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid

C3H4F4O6S2 — CID 123359415

IUPAC1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H4F4O6S2/c1-13-15(11,12)3(6,7)2(4,5)14(8,9)10/h1H3,(H,8,9,10)
InChIKeyNLMYQDRSHUVXDT-UHFFFAOYSA-N
MW276.19 g/mol
LogP0.04
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid

1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid (PubChem CID 123359415) has the molecular formula C3H4F4O6S2 and a molecular weight of 276.19 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid
PubChem CID123359415
Molecular FormulaC3H4F4O6S2
Molecular Weight276.19 g/mol
Exact Mass275.94
IUPAC Name1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H4F4O6S2/c1-13-15(11,12)3(6,7)2(4,5)14(8,9)10/h1H3,(H,8,9,10)
InChIKeyNLMYQDRSHUVXDT-UHFFFAOYSA-N
XLogP0.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-Tetrafluoro-2-methoxyethanesulfonic acid
CID 18336239
Dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87156656
1,2,2,2-Tetrafluoro-1-methoxyethanesulfonic acid
CID 88457897
1,1,2,2,3,3-Hexafluoro-3-methoxysulfonylpropane-1-sulfonic acid
CID 132127812
Methyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 160327636
Lithium;hydride;1,1,2,2-tetrafluoro-2-methoxyethanesulfonic acid
CID 173500462
Methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 174336115
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid
CID 142972351
Sulfino 1,1-difluoroethanesulfonate
CID 167019444

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid (CID 123359415) is 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid is COS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid?
The InChIKey is NLMYQDRSHUVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F4O6S2/c1-13-15(11,12)3(6,7)2(4,5)14(8,9)10/h1H3,(H,8,9,10).
What are the key properties of 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid?
1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid has a molecular weight of 276.19 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-methoxysulfonylethanesulfonic acid is sourced from PubChem (CID 123359415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).