1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid

C7H9F7O4S — CID 59467727

IUPAC1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid
SMILESCC(C)C(OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F7O4S/c1-3(2)4(5(8,9)10)18-6(11,12)7(13,14)19(15,16)17/h3-4H,1-2H3,(H,15,16,17)
InChIKeyHOJJJGNRVJJQBR-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.66
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid

1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid (PubChem CID 59467727) has the molecular formula C7H9F7O4S and a molecular weight of 322.20 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid
PubChem CID59467727
Molecular FormulaC7H9F7O4S
Molecular Weight322.20 g/mol
Exact Mass322.01
IUPAC Name1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid
SMILESCC(C)C(OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F7O4S/c1-3(2)4(5(8,9)10)18-6(11,12)7(13,14)19(15,16)17/h3-4H,1-2H3,(H,15,16,17)
InChIKeyHOJJJGNRVJJQBR-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid (CID 59467727) is 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid is CC(C)C(OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid?
The InChIKey is HOJJJGNRVJJQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O4S/c1-3(2)4(5(8,9)10)18-6(11,12)7(13,14)19(15,16)17/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid has a molecular weight of 322.20 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethanesulfonic acid is sourced from PubChem (CID 59467727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).