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

C26H25F3O7S — CID 57184117

IUPACmethyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O
InChIInChI=1S/C26H25F3O7S/c1-14-5-9-17(10-6-14)37(32,33)36-24-18(11-7-15(2)8-12-20(30)34-4)21(23(27)25(28)29)16(3)19-13-35-26(31)22(19)24/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyWLPKLKSRMHDLPE-UHFFFAOYSA-N
MW538.54 g/mol
LogP5.72
Rot. Bonds9

About 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

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 (PubChem CID 57184117) has the molecular formula C26H25F3O7S and a molecular weight of 538.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
PubChem CID57184117
Molecular FormulaC26H25F3O7S
Molecular Weight538.54 g/mol
Exact Mass538.13
IUPAC Namemethyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
SMILESCOC(=O)CCC(C)=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O
InChIInChI=1S/C26H25F3O7S/c1-14-5-9-17(10-6-14)37(32,33)36-24-18(11-7-15(2)8-12-20(30)34-4)21(23(27)25(28)29)16(3)19-13-35-26(31)22(19)24/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyWLPKLKSRMHDLPE-UHFFFAOYSA-N
XLogP5.72
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.72
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'}

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Related Compounds

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
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
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 87914894
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)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 86748921
methyl 2-[(2E)-2-[2-[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 11548039
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954
methyl 2-[2-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetate
CID 90738516
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746384
methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 10840171
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(C)=CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(c(C)c1C(F)=C(F)F)COC2=O.
What is the InChIKey of 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?
The InChIKey is WLPKLKSRMHDLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O7S/c1-14-5-9-17(10-6-14)37(32,33)36-24-18(11-7-15(2)8-12-20(30)34-4)21(23(27)25(28)29)16(3)19-13-35-26(31)22(19)24/h5-7,9-10H,8,11-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 538.54 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57184117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).