1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid

C43H34F18O25S7 — CID 161130225

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)CS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H12F6O8S2.C14H12F6O9S3.C14H10F6O8S2/c1-3-10(22)7-11(23)9-4-5-12(8(2)6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-8(2)11(21)7-30(22,23)10-5-3-9(4-6-10)29-32(27,28)14(19,20)12(15,16)13(17,18)31(24,25)26;1-2-9(21)7-11(22)8-3-5-10(6-4-8)28-30(26,27)14(19,20)12(15,16)13(17,18)29(23,24)25/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,24,25,26);2-6H,1,7H2,(H,23,24,25)
InChIKeyUMBTYVGJLXYZGT-UHFFFAOYSA-N
MW1517.15 g/mol
LogP7.19
Rot. Bonds30

About 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 161130225) has the molecular formula C43H34F18O25S7 and a molecular weight of 1517.15 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID161130225
Molecular FormulaC43H34F18O25S7
Molecular Weight1517.15 g/mol
Exact Mass1515.91
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)CS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H12F6O8S2.C14H12F6O9S3.C14H10F6O8S2/c1-3-10(22)7-11(23)9-4-5-12(8(2)6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-8(2)11(21)7-30(22,23)10-5-3-9(4-6-10)29-32(27,28)14(19,20)12(15,16)13(17,18)31(24,25)26;1-2-9(21)7-11(22)8-3-5-10(6-4-8)28-30(26,27)14(19,20)12(15,16)13(17,18)29(23,24)25/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,24,25,26);2-6H,1,7H2,(H,23,24,25)
InChIKeyUMBTYVGJLXYZGT-UHFFFAOYSA-N
XLogP7.19
TPSA412.71 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.15
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid with MolForge

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Related Compounds

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[5-Acetyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)benzoyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
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1,1,2,2,3,3-Hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 123979580
1,1,2,2,3,3-Hexafluoro-3-[2-methyl-4-(2-oxobut-3-enyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxobut-3-enyl)phenoxy]sulfonylpropane-1-sulfonic acid
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3-[4-[Dimethyl-(4-methyl-3-oxopent-4-enoyl)-lambda4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[5-[4-(hydroxymethyl)-3-oxopent-4-enoyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid (CID 161130225) is 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid is C=C(C)C(=O)CS(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is UMBTYVGJLXYZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O8S2.C14H12F6O9S3.C14H10F6O8S2/c1-3-10(22)7-11(23)9-4-5-12(8(2)6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-8(2)11(21)7-30(22,23)10-5-3-9(4-6-10)29-32(27,28)14(19,20)12(15,16)13(17,18)31(24,25)26;1-2-9(21)7-11(22)8-3-5-10(6-4-8)28-30(26,27)14(19,20)12(15,16)13(17,18)29(23,24)25/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,24,25,26);2-6H,1,7H2,(H,23,24,25).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 1517.15 g/mol, XLogP of 7.19, 30 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(3-methyl-2-oxobut-3-enyl)sulfonylphenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-[4-(3-oxopent-4-enoyl)phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 161130225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).