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

C21H21F3O5S2 — CID 59841002

IUPAC2-[2-(trifluoromethyl)phenyl]ethyl 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)OCCc3ccccc3C(F)(F)F)c2C1
InChIInChI=1S/C21H21F3O5S2/c1-20(2)10-13-16(15(25)11-20)19(31(3,27)28)30-17(13)18(26)29-9-8-12-6-4-5-7-14(12)21(22,23)24/h4-7H,8-11H2,1-3H3
InChIKeyBTPCHNWGYJZICY-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.72
Rot. Bonds5

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

2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 59841002) has the molecular formula C21H21F3O5S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID59841002
Molecular FormulaC21H21F3O5S2
Molecular Weight474.52 g/mol
Exact Mass474.08
IUPAC Name2-[2-(trifluoromethyl)phenyl]ethyl 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)OCCc3ccccc3C(F)(F)F)c2C1
InChIInChI=1S/C21H21F3O5S2/c1-20(2)10-13-16(15(25)11-20)19(31(3,27)28)30-17(13)18(26)29-9-8-12-6-4-5-7-14(12)21(22,23)24/h4-7H,8-11H2,1-3H3
InChIKeyBTPCHNWGYJZICY-UHFFFAOYSA-N
XLogP4.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 59841002) is 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]ethyl 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)OCCc3ccccc3C(F)(F)F)c2C1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is BTPCHNWGYJZICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O5S2/c1-20(2)10-13-16(15(25)11-20)19(31(3,27)28)30-17(13)18(26)29-9-8-12-6-4-5-7-14(12)21(22,23)24/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 59841002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).