methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate

C26H27F3O10S2 — CID 86748921

About methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate

methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate (PubChem CID 86748921) has the molecular formula C26H27F3O10S2 and a molecular weight of 620.62 g/mol. Its IUPAC name is methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
• PubChem CID: 86748921
• Molecular Formula: C26H27F3O10S2
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.10
• IUPAC Name: methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
• SMILES: COC(=O)CC(C)/C(C)=C/Cc1c(OS(=O)(=O)C(F)(F)F)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
• InChI: InChI=1S/C26H27F3O10S2/c1-14-6-9-18(10-7-14)40(32,33)38-24-19(11-8-15(2)16(3)12-21(30)36-5)23(39-41(34,35)26(27,28)29)17(4)20-13-37-25(31)22(20)24/h6-10,16H,11-13H2,1-5H3/b15-8+
• InChIKey: BOJCMZCSRHUKLW-OVCLIPMQSA-N
• XLogP: 4.66
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate?

The IUPAC name of 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) is methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate.

What is the SMILES notation for methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate?

The canonical SMILES for methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate is COC(=O)CC(C)/C(C)=C/Cc1c(OS(=O)(=O)C(F)(F)F)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2.

What is the InChIKey of methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate?

The InChIKey is BOJCMZCSRHUKLW-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H27F3O10S2/c1-14-6-9-18(10-7-14)40(32,33)38-24-19(11-8-15(2)16(3)12-21(30)36-5)23(39-41(34,35)26(27,28)29)17(4)20-13-37-25(31)22(20)24/h6-10,16H,11-13H2,1-5H3/b15-8+.

What are the key properties of methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate?

methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate has a molecular weight of 620.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate is sourced from PubChem (CID 86748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).