[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C20H18F4O5S2 — CID 11547455

IUPAC[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(F)cc3C(F)(F)F)c2C1
InChIInChI=1S/C20H18F4O5S2/c1-19(2)7-12-15(14(25)8-19)18(31(3,27)28)30-16(12)17(26)29-9-10-4-5-11(21)6-13(10)20(22,23)24/h4-6H,7-9H2,1-3H3
InChIKeyZMGWMEOITZXQMD-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.82
Rot. Bonds4

About [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 11547455) has the molecular formula C20H18F4O5S2 and a molecular weight of 478.49 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID11547455
Molecular FormulaC20H18F4O5S2
Molecular Weight478.49 g/mol
Exact Mass478.05
IUPAC Name[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(F)cc3C(F)(F)F)c2C1
InChIInChI=1S/C20H18F4O5S2/c1-19(2)7-12-15(14(25)8-19)18(31(3,27)28)30-16(12)17(26)29-9-10-4-5-11(21)6-13(10)20(22,23)24/h4-6H,7-9H2,1-3H3
InChIKeyZMGWMEOITZXQMD-UHFFFAOYSA-N
XLogP4.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 11547455) is [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OCc3ccc(F)cc3C(F)(F)F)c2C1.
What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is ZMGWMEOITZXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O5S2/c1-19(2)7-12-15(14(25)8-19)18(31(3,27)28)30-16(12)17(26)29-9-10-4-5-11(21)6-13(10)20(22,23)24/h4-6H,7-9H2,1-3H3.
What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
[4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 478.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(trifluoromethyl)phenyl]methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 11547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).