1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

C3HF6O4S- — CID 102177517

IUPAC1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)/p-1
InChIKeyRPMRMGYXLGRRCC-UHFFFAOYSA-M
MW247.09 g/mol
LogP0.96
Rot. Bonds3

About 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate

1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (PubChem CID 102177517) has the molecular formula C3HF6O4S- and a molecular weight of 247.09 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
PubChem CID102177517
Molecular FormulaC3HF6O4S-
Molecular Weight247.09 g/mol
Exact Mass246.95
IUPAC Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)/p-1
InChIKeyRPMRMGYXLGRRCC-UHFFFAOYSA-M
XLogP0.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate (CID 102177517) is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate.
What is the SMILES notation for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The canonical SMILES for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
The InChIKey is RPMRMGYXLGRRCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)/p-1.
What are the key properties of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate?
1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate has a molecular weight of 247.09 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate is sourced from PubChem (CID 102177517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).