1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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

C34H26F12O16S4 — CID 123836445

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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
SMILESC=C(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12.C=C(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C19H14F6O8S2.C15H12F6O8S2/c1-10(2)14(26)9-15(27)12-7-8-16(13-6-4-3-5-11(12)13)33-35(31,32)19(24,25)17(20,21)18(22,23)34(28,29)30;1-8(2)11(22)7-12(23)9-3-5-10(6-4-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26/h3-8H,1,9H2,2H3,(H,28,29,30);3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyPHPMUAHAGXKYSW-UHFFFAOYSA-N
MW1046.81 g/mol
LogP6.80
Rot. Bonds20

About 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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

1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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 (PubChem CID 123836445) has the molecular formula C34H26F12O16S4 and a molecular weight of 1046.81 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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
PubChem CID123836445
Molecular FormulaC34H26F12O16S4
Molecular Weight1046.81 g/mol
Exact Mass1045.99
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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
SMILESC=C(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12.C=C(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C19H14F6O8S2.C15H12F6O8S2/c1-10(2)14(26)9-15(27)12-7-8-16(13-6-4-3-5-11(12)13)33-35(31,32)19(24,25)17(20,21)18(22,23)34(28,29)30;1-8(2)11(22)7-12(23)9-3-5-10(6-4-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26/h3-8H,1,9H2,2H3,(H,28,29,30);3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyPHPMUAHAGXKYSW-UHFFFAOYSA-N
XLogP6.80
TPSA263.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.81
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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 (CID 123836445) is 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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 is C=C(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12.C=C(C)C(=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-(4-methyl-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?
The InChIKey is PHPMUAHAGXKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O8S2.C15H12F6O8S2/c1-10(2)14(26)9-15(27)12-7-8-16(13-6-4-3-5-11(12)13)33-35(31,32)19(24,25)17(20,21)18(22,23)34(28,29)30;1-8(2)11(22)7-12(23)9-3-5-10(6-4-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26/h3-8H,1,9H2,2H3,(H,28,29,30);3-6H,1,7H2,2H3,(H,24,25,26).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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?
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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 has a molecular weight of 1046.81 g/mol, XLogP of 6.80, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-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 is sourced from PubChem (CID 123836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).