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

C29H22F12O16S4 — CID 123979580

IUPAC1,1,2,2,3,3-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=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.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;1-2-9(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);2-6H,1,7H2,(H,23,24,25)
InChIKeyIIOGUBRTDKQDLD-UHFFFAOYSA-N
MW982.72 g/mol
LogP5.17
Rot. Bonds20

About 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-[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 123979580) has the molecular formula C29H22F12O16S4 and a molecular weight of 982.72 g/mol. Its IUPAC name is 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-[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 CID123979580
Molecular FormulaC29H22F12O16S4
Molecular Weight982.72 g/mol
Exact Mass981.96
IUPAC Name1,1,2,2,3,3-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=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.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;1-2-9(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);2-6H,1,7H2,(H,23,24,25)
InChIKeyIIOGUBRTDKQDLD-UHFFFAOYSA-N
XLogP5.17
TPSA263.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.72
LogP ≤ 55.17
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'}

Analyze 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

4-Benzoylphenol trifluoromethanesulfonate
CID 5315060
[4-[2-(Trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 56850364
4-Acetyl-2-methylphenyl trifluoromethanesulfonate
CID 21302427
[4-[4-(Trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 22336501
(4-Acetyl-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 44254745
[2-[(E)-3-phenylprop-2-enoyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 101453503
[2-methyl-6-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 134884886
[4-Tert-butyl-2-[5-tert-butyl-2-(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 16082228
[4-Acetyl-2-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 18960620
[4-[2,4-Bis(2,2,2-trifluoroethylsulfonyloxy)benzoyl]-3-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
CID 19421192
[4-[4-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Pentadecafluorooctylsulfonyloxy)benzoyl]phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate
CID 19770039
[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyloxy)benzoyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 19770041

Frequently Asked Questions

What is the IUPAC name of 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-[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) is 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-[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-[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=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-[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 IIOGUBRTDKQDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6O8S2.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;1-2-9(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);2-6H,1,7H2,(H,23,24,25).
What are the key properties of 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-[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 982.72 g/mol, XLogP of 5.17, 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-[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 123979580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).