methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate

C12H17F3O5S — CID 59378263

IUPACmethyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(C1CCC(=O)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-20-11(17)10(8-2-4-9(16)5-3-8)21(18,19)7-6-12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyXRLOASQRYODZQD-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.65
Rot. Bonds5

About methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate

methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate (PubChem CID 59378263) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
PubChem CID59378263
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(C1CCC(=O)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H17F3O5S/c1-20-11(17)10(8-2-4-9(16)5-3-8)21(18,19)7-6-12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyXRLOASQRYODZQD-UHFFFAOYSA-N
XLogP1.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The IUPAC name of methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate (CID 59378263) is methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The canonical SMILES for methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate is COC(=O)C(C1CCC(=O)CC1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The InChIKey is XRLOASQRYODZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5S/c1-20-11(17)10(8-2-4-9(16)5-3-8)21(18,19)7-6-12(13,14)15/h8,10H,2-7H2,1H3.
What are the key properties of methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate has a molecular weight of 330.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate is sourced from PubChem (CID 59378263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).