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

C41H34F18O23S7 — CID 158606274

IUPAC1,1,2,2,3,3-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
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)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H12F6O9S3.C14H12F6O7S2.C13H10F6O7S2/c1-8(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;1-3-10(21)7-9-4-5-11(8(2)6-9)27-29(25,26)14(19,20)12(15,16)13(17,18)28(22,23)24;1-2-9(20)7-8-3-5-10(6-4-8)26-28(24,25)13(18,19)11(14,15)12(16,17)27(21,22)23/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,22,23,24);2-6H,1,7H2,(H,21,22,23)
InChIKeyHWGQKAGPEYZKMN-UHFFFAOYSA-N
MW1461.13 g/mol
LogP7.13
Rot. Bonds28

About 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

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 (PubChem CID 158606274) has the molecular formula C41H34F18O23S7 and a molecular weight of 1461.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3-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
PubChem CID158606274
Molecular FormulaC41H34F18O23S7
Molecular Weight1461.13 g/mol
Exact Mass1459.92
IUPAC Name1,1,2,2,3,3-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
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)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H12F6O9S3.C14H12F6O7S2.C13H10F6O7S2/c1-8(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;1-3-10(21)7-9-4-5-11(8(2)6-9)27-29(25,26)14(19,20)12(15,16)13(17,18)28(22,23)24;1-2-9(20)7-8-3-5-10(6-4-8)26-28(24,25)13(18,19)11(14,15)12(16,17)27(21,22)23/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,22,23,24);2-6H,1,7H2,(H,21,22,23)
InChIKeyHWGQKAGPEYZKMN-UHFFFAOYSA-N
XLogP7.13
TPSA378.57 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.13
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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-[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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158606274) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c(C)c1.C=CC(=O)Cc1ccc(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-[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?
The InChIKey is HWGQKAGPEYZKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O9S3.C14H12F6O7S2.C13H10F6O7S2/c1-8(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;1-3-10(21)7-9-4-5-11(8(2)6-9)27-29(25,26)14(19,20)12(15,16)13(17,18)28(22,23)24;1-2-9(20)7-8-3-5-10(6-4-8)26-28(24,25)13(18,19)11(14,15)12(16,17)27(21,22)23/h3-6H,1,7H2,2H3,(H,24,25,26);3-6H,1,7H2,2H3,(H,22,23,24);2-6H,1,7H2,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 1461.13 g/mol, XLogP of 7.13, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).