methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione

C41H34F6O9S2 — CID 157303474

IUPACmethane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESC.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(C(F)(F)F)cc3)cc2)S1.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C20H15F3O5S.C20H15F3O4S.CH4/c21-20(22,23)28-15-7-3-13(4-8-15)17(25)11-27-14-5-1-12(2-6-14)9-18-16(24)10-19(26)29-18;21-20(22,23)14-5-3-13(4-6-14)17(25)11-27-15-7-1-12(2-8-15)9-18-16(24)10-19(26)28-18;/h1-8,18H,9-11H2;1-8,18H,9-11H2;1H4
InChIKeyBCEDLNIGMBJHBD-UHFFFAOYSA-N
MW848.84 g/mol
LogP8.74
Rot. Bonds13

About methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione

methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 157303474) has the molecular formula C41H34F6O9S2 and a molecular weight of 848.84 g/mol. Its IUPAC name is methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Namemethane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID157303474
Molecular FormulaC41H34F6O9S2
Molecular Weight848.84 g/mol
Exact Mass848.15
IUPAC Namemethane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESC.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(C(F)(F)F)cc3)cc2)S1.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C20H15F3O5S.C20H15F3O4S.CH4/c21-20(22,23)28-15-7-3-13(4-8-15)17(25)11-27-14-5-1-12(2-6-14)9-18-16(24)10-19(26)29-18;21-20(22,23)14-5-3-13(4-6-14)17(25)11-27-15-7-1-12(2-8-15)9-18-16(24)10-19(26)28-18;/h1-8,18H,9-11H2;1-8,18H,9-11H2;1H4
InChIKeyBCEDLNIGMBJHBD-UHFFFAOYSA-N
XLogP8.74
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.84
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione with MolForge

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Related Compounds

5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100579
5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308020
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
1-(1-methylpyrrol-3-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624057
N'-[2-(4-ethylphenoxy)acetyl]-4-(trifluoromethoxy)benzohydrazide
CID 2090675
2-(4-propanoylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052429
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
5-[[4-[2-(3-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230267
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582

Frequently Asked Questions

What is the IUPAC name of methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione (CID 157303474) is methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione is C.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(C(F)(F)F)cc3)cc2)S1.O=C1CC(=O)C(Cc2ccc(OCC(=O)c3ccc(OC(F)(F)F)cc3)cc2)S1.
What is the InChIKey of methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is BCEDLNIGMBJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S.C20H15F3O4S.CH4/c21-20(22,23)28-15-7-3-13(4-8-15)17(25)11-27-14-5-1-12(2-6-14)9-18-16(24)10-19(26)29-18;21-20(22,23)14-5-3-13(4-6-14)17(25)11-27-15-7-1-12(2-8-15)9-18-16(24)10-19(26)28-18;/h1-8,18H,9-11H2;1-8,18H,9-11H2;1H4.
What are the key properties of methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 848.84 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 157303474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).