1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C12H10F6O6S2 — CID 142285898

IUPAC1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESC=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC)cc1
InChIInChI=1S/C12H10F6O6S2/c1-3-8-4-6-9(7-5-8)24-26(21,22)12(17,18)10(13,14)11(15,16)25(19,20)23-2/h3-7H,1H2,2H3
InChIKeyCHNHPCHDYJKXLD-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.84
Rot. Bonds8

About 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 142285898) has the molecular formula C12H10F6O6S2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Name1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID142285898
Molecular FormulaC12H10F6O6S2
Molecular Weight428.33 g/mol
Exact Mass427.98
IUPAC Name1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESC=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC)cc1
InChIInChI=1S/C12H10F6O6S2/c1-3-8-4-6-9(7-5-8)24-26(21,22)12(17,18)10(13,14)11(15,16)25(19,20)23-2/h3-7H,1H2,2H3
InChIKeyCHNHPCHDYJKXLD-UHFFFAOYSA-N
XLogP2.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate
CID 58031092
3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88543031
(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
CID 87938229
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 140648661
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
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
1-ethenyl-4-methylperoxybenzene
CID 21053359
1-O-(4-cyclohexylphenyl) 3-O-methyl 1,1,2,2,3-pentafluorobutane-1,3-disulfonate
CID 123716217

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 142285898) is 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC)cc1.
What is the InChIKey of 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is CHNHPCHDYJKXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O6S2/c1-3-8-4-6-9(7-5-8)24-26(21,22)12(17,18)10(13,14)11(15,16)25(19,20)23-2/h3-7H,1H2,2H3.
What are the key properties of 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 428.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 142285898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).