6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C19H19F3O7S — CID 54175753

IUPAC6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC=Cc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H19F3O7S/c1-4-12-11(3)14-9-28-18(25)16(14)17(29-30(26,27)19(20,21)22)13(12)7-5-10(2)6-8-15(23)24/h4-5H,1,6-9H2,2-3H3,(H,23,24)
InChIKeyOYFOIUPRVPTWSL-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.89
Rot. Bonds8

About 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 54175753) has the molecular formula C19H19F3O7S and a molecular weight of 448.42 g/mol. Its IUPAC name is 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID54175753
Molecular FormulaC19H19F3O7S
Molecular Weight448.42 g/mol
Exact Mass448.08
IUPAC Name6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC=Cc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H19F3O7S/c1-4-12-11(3)14-9-28-18(25)16(14)17(29-30(26,27)19(20,21)22)13(12)7-5-10(2)6-8-15(23)24/h4-5H,1,6-9H2,2-3H3,(H,23,24)
InChIKeyOYFOIUPRVPTWSL-UHFFFAOYSA-N
XLogP3.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.89
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 54175753) is 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is C=Cc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is OYFOIUPRVPTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O7S/c1-4-12-11(3)14-9-28-18(25)16(14)17(29-30(26,27)19(20,21)22)13(12)7-5-10(2)6-8-15(23)24/h4-5H,1,6-9H2,2-3H3,(H,23,24).
What are the key properties of 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 448.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 54175753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).