4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid

C25H23F3O7S — CID 54246739

IUPAC4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid
SMILESCC(=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O)CCC(=O)O
InChIInChI=1S/C25H23F3O7S/c1-13-4-8-16(9-5-13)36(32,33)35-23-17(10-6-14(2)7-11-19(29)30)20(22(26)24(27)28)15(3)18-12-34-25(31)21(18)23/h4-6,8-9H,7,10-12H2,1-3H3,(H,29,30)
InChIKeyQTUGTKICHFYWKR-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.63
Rot. Bonds9

About 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid

4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid (PubChem CID 54246739) has the molecular formula C25H23F3O7S and a molecular weight of 524.51 g/mol. Its IUPAC name is 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid
PubChem CID54246739
Molecular FormulaC25H23F3O7S
Molecular Weight524.51 g/mol
Exact Mass524.11
IUPAC Name4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid
SMILESCC(=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O)CCC(=O)O
InChIInChI=1S/C25H23F3O7S/c1-13-4-8-16(9-5-13)36(32,33)35-23-17(10-6-14(2)7-11-19(29)30)20(22(26)24(27)28)15(3)18-12-34-25(31)21(18)23/h4-6,8-9H,7,10-12H2,1-3H3,(H,29,30)
InChIKeyQTUGTKICHFYWKR-UHFFFAOYSA-N
XLogP5.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 57184117
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 87914894
methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 86748921
5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 54195446
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954
6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 74002151
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
CID 19425437

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The IUPAC name of 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid (CID 54246739) is 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid.
What is the SMILES notation for 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The canonical SMILES for 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid is CC(=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The InChIKey is QTUGTKICHFYWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O7S/c1-13-4-8-16(9-5-13)36(32,33)35-23-17(10-6-14(2)7-11-19(29)30)20(22(26)24(27)28)15(3)18-12-34-25(31)21(18)23/h4-6,8-9H,7,10-12H2,1-3H3,(H,29,30).
What are the key properties of 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid?
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid has a molecular weight of 524.51 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid is sourced from PubChem (CID 54246739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).