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

C16H15F3O4S — CID 66957906

IUPAC(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1SC
InChIInChI=1S/C16H15F3O4S/c1-22-13-11(6-7-12(14(13)24-2)16(17,18)19)15(21)23-10-5-3-4-9(20)8-10/h6-8H,3-5H2,1-2H3
InChIKeyONGMFZCVYSBZAT-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.23
Rot. Bonds4

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

(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (PubChem CID 66957906) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
PubChem CID66957906
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCOc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1SC
InChIInChI=1S/C16H15F3O4S/c1-22-13-11(6-7-12(14(13)24-2)16(17,18)19)15(21)23-10-5-3-4-9(20)8-10/h6-8H,3-5H2,1-2H3
InChIKeyONGMFZCVYSBZAT-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (CID 66957906) is (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate is COc1c(C(=O)OC2=CC(=O)CCC2)ccc(C(F)(F)F)c1SC.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The InChIKey is ONGMFZCVYSBZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-22-13-11(6-7-12(14(13)24-2)16(17,18)19)15(21)23-10-5-3-4-9(20)8-10/h6-8H,3-5H2,1-2H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
(3-oxocyclohexen-1-yl) 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate has a molecular weight of 360.35 g/mol, XLogP of 4.23, 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-methylsulfanyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 66957906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).