methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate

C21H18ClF3O7S — CID 70401796

IUPACmethyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate
SMILESCOC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C21H18ClF3O7S/c1-31-20(28)10-13(26)4-6-17(27)15-11-14(5-8-19(15)33(2,29)30)32-18-7-3-12(9-16(18)22)21(23,24)25/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyHFRQRNIWAUPASZ-UHFFFAOYSA-N
MW506.88 g/mol
LogP4.65
Rot. Bonds9

About methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate

methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate (PubChem CID 70401796) has the molecular formula C21H18ClF3O7S and a molecular weight of 506.88 g/mol. Its IUPAC name is methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate.

Molecular Properties

Compound Namemethyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate
PubChem CID70401796
Molecular FormulaC21H18ClF3O7S
Molecular Weight506.88 g/mol
Exact Mass506.04
IUPAC Namemethyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate
SMILESCOC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C21H18ClF3O7S/c1-31-20(28)10-13(26)4-6-17(27)15-11-14(5-8-19(15)33(2,29)30)32-18-7-3-12(9-16(18)22)21(23,24)25/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyHFRQRNIWAUPASZ-UHFFFAOYSA-N
XLogP4.65
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.88
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate with MolForge

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Related Compounds

methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
CID 70451793
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate?
The IUPAC name of methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate (CID 70401796) is methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate.
What is the SMILES notation for methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate?
The canonical SMILES for methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate is COC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1S(C)(=O)=O.
What is the InChIKey of methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate?
The InChIKey is HFRQRNIWAUPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3O7S/c1-31-20(28)10-13(26)4-6-17(27)15-11-14(5-8-19(15)33(2,29)30)32-18-7-3-12(9-16(18)22)21(23,24)25/h3,5,7-9,11H,4,6,10H2,1-2H3.
What are the key properties of methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate?
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate has a molecular weight of 506.88 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate is sourced from PubChem (CID 70401796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).