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

C5HF9O4S — CID 22568753

IUPAC1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C5HF9O4S/c6-1(7)2(8)18-4(11,12)3(9,10)5(13,14)19(15,16)17/h(H,15,16,17)
InChIKeyNTLHSYLHWWXHDY-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.75
Rot. Bonds5

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

1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid (PubChem CID 22568753) has the molecular formula C5HF9O4S and a molecular weight of 328.11 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid
PubChem CID22568753
Molecular FormulaC5HF9O4S
Molecular Weight328.11 g/mol
Exact Mass327.95
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C5HF9O4S/c6-1(7)2(8)18-4(11,12)3(9,10)5(13,14)19(15,16)17/h(H,15,16,17)
InChIKeyNTLHSYLHWWXHDY-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid (CID 22568753) is 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid?
The InChIKey is NTLHSYLHWWXHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF9O4S/c6-1(7)2(8)18-4(11,12)3(9,10)5(13,14)19(15,16)17/h(H,15,16,17).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid has a molecular weight of 328.11 g/mol, XLogP of 2.75, 5 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-(1,2,2-trifluoroethenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 22568753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).