3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C20H16F6O11S3 — CID 88543031

IUPAC3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H16F6O11S3/c1-3-13-4-8-15(9-5-13)36-38(28,29)12(2)35-17(27)14-6-10-16(11-7-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h3-12H,1H2,2H3,(H,30,31,32)
InChIKeyFAWQSIFASAGETO-UHFFFAOYSA-N
MW642.53 g/mol
LogP3.66
Rot. Bonds12

About 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88543031) has the molecular formula C20H16F6O11S3 and a molecular weight of 642.53 g/mol. Its IUPAC name is 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88543031
Molecular FormulaC20H16F6O11S3
Molecular Weight642.53 g/mol
Exact Mass641.98
IUPAC Name3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H16F6O11S3/c1-3-13-4-8-15(9-5-13)36-38(28,29)12(2)35-17(27)14-6-10-16(11-7-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h3-12H,1H2,2H3,(H,30,31,32)
InChIKeyFAWQSIFASAGETO-UHFFFAOYSA-N
XLogP3.66
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 142285898
(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate
CID 58031092
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770
(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
CID 87938229
methyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 88543033
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88543031) is 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is FAWQSIFASAGETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O11S3/c1-3-13-4-8-15(9-5-13)36-38(28,29)12(2)35-17(27)14-6-10-16(11-7-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h3-12H,1H2,2H3,(H,30,31,32).
What are the key properties of 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 642.53 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88543031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).