3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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

C51H44F18O25S7 — CID 159785767

IUPAC3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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
SMILESC=C(C)C(=O)CC(=O)S(C)(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.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.C=C(CO)C(=O)CC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cccc12
InChIInChI=1S/C19H14F6O9S2.C17H18F6O8S3.C15H12F6O8S2/c1-10(9-26)14(27)8-15(28)12-5-2-6-13-11(12)4-3-7-16(13)34-36(32,33)19(24,25)17(20,21)18(22,23)35(29,30)31;1-10(2)13(24)9-14(25)32(3,4)12-7-5-11(6-8-12)31-34(29,30)17(22,23)15(18,19)16(20,21)33(26,27)28;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/h2-7,26H,1,8-9H2,(H,29,30,31);5-8H,1,9H2,2-4H3,(H,26,27,28);3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyNHXTUUSQXUJOBV-UHFFFAOYSA-N
MW1623.32 g/mol
LogP9.36
Rot. Bonds31

About 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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

3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 (PubChem CID 159785767) has the molecular formula C51H44F18O25S7 and a molecular weight of 1623.32 g/mol. Its IUPAC name is 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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.

Molecular Properties

Compound Name3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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
PubChem CID159785767
Molecular FormulaC51H44F18O25S7
Molecular Weight1623.32 g/mol
Exact Mass1621.99
IUPAC Name3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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
SMILESC=C(C)C(=O)CC(=O)S(C)(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.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.C=C(CO)C(=O)CC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cccc12
InChIInChI=1S/C19H14F6O9S2.C17H18F6O8S3.C15H12F6O8S2/c1-10(9-26)14(27)8-15(28)12-5-2-6-13-11(12)4-3-7-16(13)34-36(32,33)19(24,25)17(20,21)18(22,23)35(29,30)31;1-10(2)13(24)9-14(25)32(3,4)12-7-5-11(6-8-12)31-34(29,30)17(22,23)15(18,19)16(20,21)33(26,27)28;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/h2-7,26H,1,8-9H2,(H,29,30,31);5-8H,1,9H2,2-4H3,(H,26,27,28);3-6H,1,7H2,2H3,(H,24,25,26)
InChIKeyNHXTUUSQXUJOBV-UHFFFAOYSA-N
XLogP9.36
TPSA415.87 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.32
LogP ≤ 59.36
H-Bond Donors ≤ 54
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 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 with MolForge

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-[5-[4-(hydroxymethyl)-3-oxopent-4-enoyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
CID 58363989
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
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 159042131
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]benzenesulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[3-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]benzenesulfonic acid
CID 159147708
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
Bis(4-hydroxyphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;4-[2-(4-hydroxyphenyl)butan-2-yl]phenol;2-[(2-hydroxyphenyl)methyl]phenol;2-(2-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfanylphenol;4-(4-hydroxyphenyl)sulfonylphenol;2-phenylphenol
CID 159500861
Bis[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]methanone;1-[[2-hydroxy-5-[4-hydroxy-3,5-bis[(2-hydroxynaphthalen-1-yl)methyl]phenyl]sulfonyl-3-[(2-hydroxynaphthalen-1-yl)methyl]phenyl]methyl]naphthalen-2-ol;4-[4-hydroxy-3-[(4-hydroxy-2-methylphenyl)methyl]-5-[(4-hydroxyphenyl)methyl]phenyl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol
CID 159716741
Bis[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]methanone;4-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol;1-[[2-hydroxy-5-[4-hydroxy-3,5-bis[(2-hydroxynaphthalen-1-yl)methyl]phenyl]sulfonyl-3-[(2-hydroxynaphthalen-1-yl)methyl]phenyl]methyl]naphthalen-2-ol;1,3,5,7-tetrakis[(4-hydroxyphenyl)methyl]naphthalene-2,6-diol
CID 161300578

Frequently Asked Questions

What is the IUPAC name of 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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?
The IUPAC name of 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 (CID 159785767) is 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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.
What is the SMILES notation for 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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?
The canonical SMILES for 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 is C=C(C)C(=O)CC(=O)S(C)(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.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.C=C(CO)C(=O)CC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cccc12.
What is the InChIKey of 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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?
The InChIKey is NHXTUUSQXUJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O9S2.C17H18F6O8S3.C15H12F6O8S2/c1-10(9-26)14(27)8-15(28)12-5-2-6-13-11(12)4-3-7-16(13)34-36(32,33)19(24,25)17(20,21)18(22,23)35(29,30)31;1-10(2)13(24)9-14(25)32(3,4)12-7-5-11(6-8-12)31-34(29,30)17(22,23)15(18,19)16(20,21)33(26,27)28;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/h2-7,26H,1,8-9H2,(H,29,30,31);5-8H,1,9H2,2-4H3,(H,26,27,28);3-6H,1,7H2,2H3,(H,24,25,26).
What are the key properties of 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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?
3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 has a molecular weight of 1623.32 g/mol, XLogP of 9.36, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[dimethyl-(4-methyl-3-oxopent-4-enoyl)-λ4-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 is sourced from PubChem (CID 159785767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).