3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H14F6O7S2 — CID 58364017

IUPAC3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14F6O7S2/c1-2-10-4-6-11(7-5-10)26-8-3-9-27-29(24,25)14(19,20)12(15,16)13(17,18)28(21,22)23/h2,4-7H,1,3,8-9H2,(H,21,22,23)
InChIKeyFQQUNCLHQOSIJD-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.15
Rot. Bonds11

About 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364017) has the molecular formula C14H14F6O7S2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364017
Molecular FormulaC14H14F6O7S2
Molecular Weight472.38 g/mol
Exact Mass472.01
IUPAC Name3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14F6O7S2/c1-2-10-4-6-11(7-5-10)26-8-3-9-27-29(24,25)14(19,20)12(15,16)13(17,18)28(21,22)23/h2,4-7H,1,3,8-9H2,(H,21,22,23)
InChIKeyFQQUNCLHQOSIJD-UHFFFAOYSA-N
XLogP3.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 140648661
(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate
CID 58031092
1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 142285898
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88543031
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173199756
4-[4-(4-ethenylphenoxy)butoxy]benzenesulfonate;4-[2-(4-ethenylphenoxy)ethoxy]benzenesulfonate;4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonate;4-[5-(4-ethenylphenoxy)pentoxy]benzenesulfonate
CID 161481693
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615117

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364017) is 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is FQQUNCLHQOSIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O7S2/c1-2-10-4-6-11(7-5-10)26-8-3-9-27-29(24,25)14(19,20)12(15,16)13(17,18)28(21,22)23/h2,4-7H,1,3,8-9H2,(H,21,22,23).
What are the key properties of 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 472.38 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).