1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C4H3F6O3S- — CID 58037103

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H4F6O3S/c1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1H3,(H,11,12,13)/p-1
InChIKeyIZQYYQFIBDSTPG-UHFFFAOYSA-M
MW245.12 g/mol
LogP1.41
Rot. Bonds3

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 58037103) has the molecular formula C4H3F6O3S- and a molecular weight of 245.12 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID58037103
Molecular FormulaC4H3F6O3S-
Molecular Weight245.12 g/mol
Exact Mass244.97
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H4F6O3S/c1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1H3,(H,11,12,13)/p-1
InChIKeyIZQYYQFIBDSTPG-UHFFFAOYSA-M
XLogP1.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
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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Related Compounds

Perfluorobutanesulfonate
CID 3741048
Potassium 1,1,2,2,3,3,4,4-octafluorobutane-1-sulphonate
CID 23692701
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
Pfsa-H; C4H2F8O3S
CID 59736185
Methyl nonafluorobutanesulfonate
CID 2782761
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonate
CID 178529849
Ethylzinc nonaflate
CID 164886011
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonyl chloride
CID 11077460
1,1,2-Trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18182756
1,1,2,2,3,3,4,5,5-Nonafluoropentane-1-sulfonyl fluoride
CID 19695007
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
1,1,2,2-Tetrafluorobutane-1-sulfonic acid
CID 20734474

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 58037103) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is IZQYYQFIBDSTPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F6O3S/c1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1H3,(H,11,12,13)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 245.12 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 58037103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).