3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid

C51H36F12O19S4 — CID 159136410

IUPAC3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.C=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.C=Cc1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H14F6O8S2.C17H14F2O6S.C15H8F4O5S/c1-2-12-3-7-14(8-4-12)16(26)32-11-13-5-9-15(10-6-13)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-2-11-3-4-13-10-14(6-5-12(13)9-11)16(21)25-8-7-15(20)17(18,19)26(22,23)24;1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-10H,1,11H2,(H,27,28,29);2-6,9-10H,1,7-8H2,(H,22,23,24);2-6H,1H2,(H,21,22,23)
InChIKeyKHNWQGYOOXRNML-UHFFFAOYSA-N
MW1309.07 g/mol
LogP10.54
Rot. Bonds21

About 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid

3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid (PubChem CID 159136410) has the molecular formula C51H36F12O19S4 and a molecular weight of 1309.07 g/mol. Its IUPAC name is 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid
PubChem CID159136410
Molecular FormulaC51H36F12O19S4
Molecular Weight1309.07 g/mol
Exact Mass1308.05
IUPAC Name3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.C=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.C=Cc1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H14F6O8S2.C17H14F2O6S.C15H8F4O5S/c1-2-12-3-7-14(8-4-12)16(26)32-11-13-5-9-15(10-6-13)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-2-11-3-4-13-10-14(6-5-12(13)9-11)16(21)25-8-7-15(20)17(18,19)26(22,23)24;1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-10H,1,11H2,(H,27,28,29);2-6,9-10H,1,7-8H2,(H,22,23,24);2-6H,1H2,(H,21,22,23)
InChIKeyKHNWQGYOOXRNML-UHFFFAOYSA-N
XLogP10.54
TPSA302.45 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.07
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid with MolForge

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Related Compounds

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 90962546
Ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate;ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 91165769
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid
CID 139379793
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 140157097
2-[6-(4-Diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594436
CID 157108537
CID 157108537
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157154254
2-[3,5-Bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
CID 157263149
4-[2-(4-Ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 157383611
CID 157447152
CID 157447152

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The IUPAC name of 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid (CID 159136410) is 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid is C=Cc1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.C=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.C=Cc1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid?
The InChIKey is KHNWQGYOOXRNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O8S2.C17H14F2O6S.C15H8F4O5S/c1-2-12-3-7-14(8-4-12)16(26)32-11-13-5-9-15(10-6-13)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-2-11-3-4-13-10-14(6-5-12(13)9-11)16(21)25-8-7-15(20)17(18,19)26(22,23)24;1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-10H,1,11H2,(H,27,28,29);2-6,9-10H,1,7-8H2,(H,22,23,24);2-6H,1H2,(H,21,22,23).
What are the key properties of 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid?
3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid has a molecular weight of 1309.07 g/mol, XLogP of 10.54, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethenylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid;4-(6-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonic acid is sourced from PubChem (CID 159136410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).