3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C13H11F6O7S2- — CID 140648661

IUPAC3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESC=Cc1ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12F6O7S2/c1-2-9-3-5-10(6-4-9)25-7-8-26-28(23,24)13(18,19)11(14,15)12(16,17)27(20,21)22/h2-6H,1,7-8H2,(H,20,21,22)/p-1
InChIKeyJFGPIBQDTPZARM-UHFFFAOYSA-M
MW457.35 g/mol
LogP2.42
Rot. Bonds10

About 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 140648661) has the molecular formula C13H11F6O7S2- and a molecular weight of 457.35 g/mol. Its IUPAC name is 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID140648661
Molecular FormulaC13H11F6O7S2-
Molecular Weight457.35 g/mol
Exact Mass456.99
IUPAC Name3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESC=Cc1ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12F6O7S2/c1-2-9-3-5-10(6-4-9)25-7-8-26-28(23,24)13(18,19)11(14,15)12(16,17)27(20,21)22/h2-6H,1,7-8H2,(H,20,21,22)/p-1
InChIKeyJFGPIBQDTPZARM-UHFFFAOYSA-M
XLogP2.42
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
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-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate
CID 58031092
2-[2-(4-ethenylphenoxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 154615117
1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 142285898
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140670053
(4-ethenylphenyl)-difluoromethanesulfonate
CID 59554748
(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate
CID 140648641

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 140648661) is 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is C=Cc1ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is JFGPIBQDTPZARM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F6O7S2/c1-2-9-3-5-10(6-4-9)25-7-8-26-28(23,24)13(18,19)11(14,15)12(16,17)27(20,21)22/h2-6H,1,7-8H2,(H,20,21,22)/p-1.
What are the key properties of 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 457.35 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 140648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).