2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid

C4H4F6O3S — CID 87329470

IUPAC2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-2(4(8,9)10)3(6,7)1-14(11,12)13/h2H,1H2,(H,11,12,13)
InChIKeyJZLCMDDEMKJQOL-UHFFFAOYSA-N
MW246.13 g/mol
LogP1.41
Rot. Bonds3

About 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid

2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid (PubChem CID 87329470) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid
PubChem CID87329470
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-2(4(8,9)10)3(6,7)1-14(11,12)13/h2H,1H2,(H,11,12,13)
InChIKeyJZLCMDDEMKJQOL-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid (CID 87329470) is 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid?
The InChIKey is JZLCMDDEMKJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O3S/c5-2(4(8,9)10)3(6,7)1-14(11,12)13/h2H,1H2,(H,11,12,13).
What are the key properties of 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid?
2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid has a molecular weight of 246.13 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87329470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).