3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C11H10F6O6S2 — CID 88914802

IUPAC3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C11H10F6O6S2/c1-2-7-4-3-5-8(6-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyJKXSZKZNJMGTCI-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.67
Rot. Bonds7

About 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88914802) has the molecular formula C11H10F6O6S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88914802
Molecular FormulaC11H10F6O6S2
Molecular Weight416.32 g/mol
Exact Mass415.98
IUPAC Name3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C11H10F6O6S2/c1-2-7-4-3-5-8(6-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyJKXSZKZNJMGTCI-UHFFFAOYSA-N
XLogP2.67
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid
CID 126656761
(3-ethylphenyl) hydrogen sulfate
CID 86290012
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 140648658
3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 59833693
[3-(4-aminobutyl)phenyl] trifluoromethanesulfonate
CID 89209477
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 167181142
1-(3-ethylphenoxy)-1,1-difluoro-N-methylmethanamine
CID 143587913
3,5-diethyl-4,4-difluoro-5-phenoxysulfonylheptane-3-sulfonic acid
CID 134460934
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88914802) is 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is JKXSZKZNJMGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O6S2/c1-2-7-4-3-5-8(6-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20/h3-6H,2H2,1H3,(H,18,19,20).
What are the key properties of 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 416.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88914802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).