1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid

C4HF9O4S — CID 139597355

IUPAC1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16)
InChIKeyUQSKZXLVALTWRV-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.23
Rot. Bonds4

About 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid (PubChem CID 139597355) has the molecular formula C4HF9O4S and a molecular weight of 316.10 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid
PubChem CID139597355
Molecular FormulaC4HF9O4S
Molecular Weight316.10 g/mol
Exact Mass315.95
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16)
InChIKeyUQSKZXLVALTWRV-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoro-11-(trifluoromethoxy)undecane-1-sulfonic acid
CID 165364498
1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonyl fluoride
CID 165365650
1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid
CID 101454725
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 13231611
1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid
CID 22568765
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 139595509
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1,1,2,2,3,3-hexafluoro-3-fluorooxysulfonylpropane-1-sulfonic acid
CID 91127376

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid (CID 139597355) is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid?
The InChIKey is UQSKZXLVALTWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid has a molecular weight of 316.10 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 139597355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).