(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate

C16H15F3O5S — CID 66957918

IUPAC(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C16H15F3O5S/c1-23-13-11(15(21)24-10-5-3-4-9(20)8-10)6-7-12(16(17,18)19)14(13)25(2)22/h6-8H,3-5H2,1-2H3
InChIKeyWHYOFKANDRDTLV-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.25
Rot. Bonds4

About (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate

(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate (PubChem CID 66957918) has the molecular formula C16H15F3O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate
PubChem CID66957918
Molecular FormulaC16H15F3O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C16H15F3O5S/c1-23-13-11(15(21)24-10-5-3-4-9(20)8-10)6-7-12(16(17,18)19)14(13)25(2)22/h6-8H,3-5H2,1-2H3
InChIKeyWHYOFKANDRDTLV-UHFFFAOYSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate 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 (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate (CID 66957918) is (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate is COc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1S(C)=O.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate?
The InChIKey is WHYOFKANDRDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O5S/c1-23-13-11(15(21)24-10-5-3-4-9(20)8-10)6-7-12(16(17,18)19)14(13)25(2)22/h6-8H,3-5H2,1-2H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate?
(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate has a molecular weight of 376.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 66957918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).