6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C19H20F3O7S- — CID 74002151

IUPAC6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1CC=C(C)CCC(=O)[O-])C(=O)OC2
InChIInChI=1S/C19H21F3O7S/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/h5H,4,6-9H2,1-3H3,(H,23,24)/p-1
InChIKeyHZISPSIUDZOSSC-UHFFFAOYSA-M
MW449.42 g/mol
LogP2.48
Rot. Bonds8

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

6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 74002151) has the molecular formula C19H20F3O7S- and a molecular weight of 449.42 g/mol. Its IUPAC name is 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID74002151
Molecular FormulaC19H20F3O7S-
Molecular Weight449.42 g/mol
Exact Mass449.09
IUPAC Name6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1CC=C(C)CCC(=O)[O-])C(=O)OC2
InChIInChI=1S/C19H21F3O7S/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/h5H,4,6-9H2,1-3H3,(H,23,24)/p-1
InChIKeyHZISPSIUDZOSSC-UHFFFAOYSA-M
XLogP2.48
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54175753
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746363
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 10840171
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid
CID 19425743
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
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
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248

Frequently Asked Questions

What is the IUPAC name of 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 74002151) is 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCc1c(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-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is HZISPSIUDZOSSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21F3O7S/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/h5H,4,6-9H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 449.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 74002151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).