4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C10H10F12O7S3 — CID 58195760

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C10H10F12O7S3/c1-4(29-32(27,28)8(15,16)7(13,14)6(2,11)12)3-5(30(23,24)9(17,18)19)31(25,26)10(20,21)22/h4-5H,3H2,1-2H3
InChIKeyWRBADCCDFZRSCB-UHFFFAOYSA-N
MW566.36 g/mol
LogP3.19
Rot. Bonds9

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 58195760) has the molecular formula C10H10F12O7S3 and a molecular weight of 566.36 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID58195760
Molecular FormulaC10H10F12O7S3
Molecular Weight566.36 g/mol
Exact Mass565.94
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C10H10F12O7S3/c1-4(29-32(27,28)8(15,16)7(13,14)6(2,11)12)3-5(30(23,24)9(17,18)19)31(25,26)10(20,21)22/h4-5H,3H2,1-2H3
InChIKeyWRBADCCDFZRSCB-UHFFFAOYSA-N
XLogP3.19
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate with MolForge

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Launch Full Analysis

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 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 58195760) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is WRBADCCDFZRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F12O7S3/c1-4(29-32(27,28)8(15,16)7(13,14)6(2,11)12)3-5(30(23,24)9(17,18)19)31(25,26)10(20,21)22/h4-5H,3H2,1-2H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 566.36 g/mol, XLogP of 3.19, 9 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 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 58195760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).