4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate

C8H10F8O7S3 — CID 58195634

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C8H10F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4-5H,3H2,1-2H3
InChIKeyQRPXGDRZQDWJIH-UHFFFAOYSA-N
MW466.35 g/mol
LogP1.92
Rot. Bonds7

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate (PubChem CID 58195634) has the molecular formula C8H10F8O7S3 and a molecular weight of 466.35 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
PubChem CID58195634
Molecular FormulaC8H10F8O7S3
Molecular Weight466.35 g/mol
Exact Mass465.95
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C8H10F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4-5H,3H2,1-2H3
InChIKeyQRPXGDRZQDWJIH-UHFFFAOYSA-N
XLogP1.92
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methylsulfonyl-trifluoropropyl ether
CID 177256280
3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
2-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102749
2-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102750
2-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102751
2-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102754
2-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102755
2-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102756
2-(2,2,3,3,4,4,5,5-Octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate
CID 21102758
2-(2,2,3,3,4,4-Hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 21102759
2-(2,2,3,3-Tetrafluoropropylsulfonyloxy)propyl 2,2,3,3-tetrafluoropropane-1-sulfonate
CID 21102760
2-(2,2,3,4,4,4-Hexafluorobutylsulfonyloxy)propyl 2,2,3,4,4,4-hexafluorobutane-1-sulfonate
CID 21102761

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate (CID 58195634) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The InChIKey is QRPXGDRZQDWJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4-5H,3H2,1-2H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate has a molecular weight of 466.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 58195634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).