1,1,2,2-tetrafluoro-2-methoxyethanesulfonate

C6H6F8O8S2-2 — CID 90706102

IUPAC1,1,2,2-tetrafluoro-2-methoxyethanesulfonate
SMILESCOC(F)(F)C(F)(F)S(=O)(=O)[O-].COC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C3H4F4O4S/c2*1-11-2(4,5)3(6,7)12(8,9)10/h2*1H3,(H,8,9,10)/p-2
InChIKeyDUIAXBTXBDPBMB-UHFFFAOYSA-L
MW422.22 g/mol
LogP0.73
Rot. Bonds6

About 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate

1,1,2,2-tetrafluoro-2-methoxyethanesulfonate (PubChem CID 90706102) has the molecular formula C6H6F8O8S2-2 and a molecular weight of 422.22 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-methoxyethanesulfonate
PubChem CID90706102
Molecular FormulaC6H6F8O8S2-2
Molecular Weight422.22 g/mol
Exact Mass421.94
IUPAC Name1,1,2,2-tetrafluoro-2-methoxyethanesulfonate
SMILESCOC(F)(F)C(F)(F)S(=O)(=O)[O-].COC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C3H4F4O4S/c2*1-11-2(4,5)3(6,7)12(8,9)10/h2*1H3,(H,8,9,10)/p-2
InChIKeyDUIAXBTXBDPBMB-UHFFFAOYSA-L
XLogP0.73
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate (CID 90706102) is 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate is COC(F)(F)C(F)(F)S(=O)(=O)[O-].COC(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate?
The InChIKey is DUIAXBTXBDPBMB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H4F4O4S/c2*1-11-2(4,5)3(6,7)12(8,9)10/h2*1H3,(H,8,9,10)/p-2.
What are the key properties of 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate?
1,1,2,2-tetrafluoro-2-methoxyethanesulfonate has a molecular weight of 422.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-methoxyethanesulfonate is sourced from PubChem (CID 90706102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).