3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate

C28H22F3O10S2- — CID 19425496

IUPAC3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
SMILESCc1ccc(S(=O)(=O)Oc2c(C/C=C/c3c(C)cccc3C(=O)[O-])c(OS(=O)(=O)C(F)(F)F)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C28H23F3O10S2/c1-15-10-12-18(13-11-15)42(35,36)40-25-21(9-5-7-19-16(2)6-4-8-20(19)26(32)33)24(41-43(37,38)28(29,30)31)17(3)22-14-39-27(34)23(22)25/h4-8,10-13H,9,14H2,1-3H3,(H,32,33)/p-1/b7-5+
InChIKeyVHUWCLYILLSJLI-FNORWQNLSA-M
MW639.60 g/mol
LogP3.90
Rot. Bonds9

About 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate

3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate (PubChem CID 19425496) has the molecular formula C28H22F3O10S2- and a molecular weight of 639.60 g/mol. Its IUPAC name is 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Name3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
PubChem CID19425496
Molecular FormulaC28H22F3O10S2-
Molecular Weight639.60 g/mol
Exact Mass639.06
IUPAC Name3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
SMILESCc1ccc(S(=O)(=O)Oc2c(C/C=C/c3c(C)cccc3C(=O)[O-])c(OS(=O)(=O)C(F)(F)F)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C28H23F3O10S2/c1-15-10-12-18(13-11-15)42(35,36)40-25-21(9-5-7-19-16(2)6-4-8-20(19)26(32)33)24(41-43(37,38)28(29,30)31)17(3)22-14-39-27(34)23(22)25/h4-8,10-13H,9,14H2,1-3H3,(H,32,33)/p-1/b7-5+
InChIKeyVHUWCLYILLSJLI-FNORWQNLSA-M
XLogP3.90
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate
CID 19425624
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-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate
CID 19437163
2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 19425610
2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 54522921
(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
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
CID 22858954
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
(E)-6-[6-cyclopropyl-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 87914894
2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
CID 18987779
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate?
The IUPAC name of 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate (CID 19425496) is 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate.
What is the SMILES notation for 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate?
The canonical SMILES for 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate is Cc1ccc(S(=O)(=O)Oc2c(C/C=C/c3c(C)cccc3C(=O)[O-])c(OS(=O)(=O)C(F)(F)F)c(C)c3c2C(=O)OC3)cc1.
What is the InChIKey of 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate?
The InChIKey is VHUWCLYILLSJLI-FNORWQNLSA-M. The full InChI is InChI=1S/C28H23F3O10S2/c1-15-10-12-18(13-11-15)42(35,36)40-25-21(9-5-7-19-16(2)6-4-8-20(19)26(32)33)24(41-43(37,38)28(29,30)31)17(3)22-14-39-27(34)23(22)25/h4-8,10-13H,9,14H2,1-3H3,(H,32,33)/p-1/b7-5+.
What are the key properties of 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate?
3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate has a molecular weight of 639.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 19425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).