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

C4H4F6O12S4 — CID 87431727

IUPAC2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H4F6O12S4/c5-1(6,3(9,10)23(11,12)13)2(7,8)4(24(14,15)16,25(17,18)19)26(20,21)22/h(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyLOCZSHFINMYNOK-UHFFFAOYSA-N
MW486.32 g/mol
LogP-0.95
Rot. Bonds7

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

2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid (PubChem CID 87431727) has the molecular formula C4H4F6O12S4 and a molecular weight of 486.32 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
PubChem CID87431727
Molecular FormulaC4H4F6O12S4
Molecular Weight486.32 g/mol
Exact Mass485.85
IUPAC Name2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H4F6O12S4/c5-1(6,3(9,10)23(11,12)13)2(7,8)4(24(14,15)16,25(17,18)19)26(20,21)22/h(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyLOCZSHFINMYNOK-UHFFFAOYSA-N
XLogP-0.95
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
sodium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonic acid;fluoride
CID 172818178

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid (CID 87431727) is 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid?
The InChIKey is LOCZSHFINMYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O12S4/c5-1(6,3(9,10)23(11,12)13)2(7,8)4(24(14,15)16,25(17,18)19)26(20,21)22/h(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid?
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid has a molecular weight of 486.32 g/mol, XLogP of -0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid is sourced from PubChem (CID 87431727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).