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

C10H9F12O7S3- — CID 58195759

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C[C-](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/C10H9F12O7S3/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/h4H,3H2,1-2H3/q-1
InChIKeyGDVQWVIWVXLFHN-UHFFFAOYSA-N
MW565.35 g/mol
LogP3.35
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 58195759) has the molecular formula C10H9F12O7S3- and a molecular weight of 565.35 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 CID58195759
Molecular FormulaC10H9F12O7S3-
Molecular Weight565.35 g/mol
Exact Mass564.93
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C[C-](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/C10H9F12O7S3/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/h4H,3H2,1-2H3/q-1
InChIKeyGDVQWVIWVXLFHN-UHFFFAOYSA-N
XLogP3.35
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 58195759) 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(C[C-](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 GDVQWVIWVXLFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F12O7S3/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/h4H,3H2,1-2H3/q-1.
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 565.35 g/mol, XLogP of 3.35, 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 58195759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).