3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid

C17H19F3O7S — CID 159732254

IUPAC3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(OC(=O)/C=C\C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H19F3O7S/c1-10-7-11(2)15(12(3)8-10)26-13(21)5-6-14(22)27-16(4,17(18,19)20)9-28(23,24)25/h5-8H,9H2,1-4H3,(H,23,24,25)/b6-5-
InChIKeyXUXWSZNIHNQVES-WAYWQWQTSA-N
MW424.39 g/mol
LogP2.83
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 159732254) has the molecular formula C17H19F3O7S and a molecular weight of 424.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID159732254
Molecular FormulaC17H19F3O7S
Molecular Weight424.39 g/mol
Exact Mass424.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(OC(=O)/C=C\C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H19F3O7S/c1-10-7-11(2)15(12(3)8-10)26-13(21)5-6-14(22)27-16(4,17(18,19)20)9-28(23,24)25/h5-8H,9H2,1-4H3,(H,23,24,25)/b6-5-
InChIKeyXUXWSZNIHNQVES-WAYWQWQTSA-N
XLogP2.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 158796227
2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxy-3-fluoro-2-methylpropane-1-sulfonic acid
CID 159317691
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 157090699
[2,4-dimethyl-6-(trifluoromethylsulfonyloxy)phenyl] prop-2-enoate
CID 174860134
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxypropane-1-sulfonic acid
CID 155323453
2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid
CID 159843392
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid (CID 159732254) is 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid is Cc1cc(C)c(OC(=O)/C=C\C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)c(C)c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is XUXWSZNIHNQVES-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H19F3O7S/c1-10-7-11(2)15(12(3)8-10)26-13(21)5-6-14(22)27-16(4,17(18,19)20)9-28(23,24)25/h5-8H,9H2,1-4H3,(H,23,24,25)/b6-5-.
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 424.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159732254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).