1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid

C4H4F6O3S — CID 22227483

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
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)
InChIKeyIZQYYQFIBDSTPG-UHFFFAOYSA-N
MW246.13 g/mol
LogP1.76
Rot. Bonds3

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid (PubChem CID 22227483) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
PubChem CID22227483
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid
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)
InChIKeyIZQYYQFIBDSTPG-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
1-Propanesulfonic acid, 1,1,2,3,3,3-hexafluoro-
CID 9794628
Pfsa-H; C4H2F8O3S
CID 59736185
5H-Perfluorohexanesulfonic acid
CID 139594766
4H-Perfluoropentanesulfonic acid
CID 139597747
FT-Pfsa; C4H5F5O3S
CID 85694534
HPFLSA_i n=3
CID 18402783
1,1-Difluoroethanesulfonic acid
CID 21946969
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-Pfsa; C5H5F7O3S
CID 23136191
1,1,2,2,3,3,4,4,5-Nonafluorohexane-1-sulfonic acid
CID 122480878
Pentafluoropropane-2-sulfonic acid
CID 129809268

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid (CID 22227483) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is IZQYYQFIBDSTPG-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid?
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid has a molecular weight of 246.13 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid is sourced from PubChem (CID 22227483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).