2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide

C20H22F3NO7S — CID 53348213

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C
InChIInChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)31-10-15(27)24(2)3/h8-9,28H,4-7,10H2,1-3H3
InChIKeyZVXRVCFCKLKJKC-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.56
Rot. Bonds6

About 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (PubChem CID 53348213) has the molecular formula C20H22F3NO7S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
PubChem CID53348213
Molecular FormulaC20H22F3NO7S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C
InChIInChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)31-10-15(27)24(2)3/h8-9,28H,4-7,10H2,1-3H3
InChIKeyZVXRVCFCKLKJKC-UHFFFAOYSA-N
XLogP2.56
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide (CID 53348213) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide is CCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
The InChIKey is ZVXRVCFCKLKJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)31-10-15(27)24(2)3/h8-9,28H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 477.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 53348213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).