7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one

C18H11F5O5S — CID 78827286

IUPAC7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccc(S(=O)(=O)C(F)F)cc3)cc2o1
InChIInChI=1S/C18H11F5O5S/c19-17(20)29(25,26)12-4-1-10(2-5-12)9-27-11-3-6-13-14(18(21,22)23)8-16(24)28-15(13)7-11/h1-8,17H,9H2
InChIKeyKKRUWEUEHDZALM-UHFFFAOYSA-N
MW434.34 g/mol
LogP4.39
Rot. Bonds5

About 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one

7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 78827286) has the molecular formula C18H11F5O5S and a molecular weight of 434.34 g/mol. Its IUPAC name is 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID78827286
Molecular FormulaC18H11F5O5S
Molecular Weight434.34 g/mol
Exact Mass434.02
IUPAC Name7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccc(S(=O)(=O)C(F)F)cc3)cc2o1
InChIInChI=1S/C18H11F5O5S/c19-17(20)29(25,26)12-4-1-10(2-5-12)9-27-11-3-6-13-14(18(21,22)23)8-16(24)28-15(13)7-11/h1-8,17H,9H2
InChIKeyKKRUWEUEHDZALM-UHFFFAOYSA-N
XLogP4.39
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(1H-pyrrol-3-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
CID 155663382
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
CID 100674586
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177
7-[(6-fluoroquinolin-8-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 38828676
N,N-bis(2-methylpropyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 55321270
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
CID 56514699
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one (CID 78827286) is 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(S(=O)(=O)C(F)F)cc3)cc2o1.
What is the InChIKey of 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KKRUWEUEHDZALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O5S/c19-17(20)29(25,26)12-4-1-10(2-5-12)9-27-11-3-6-13-14(18(21,22)23)8-16(24)28-15(13)7-11/h1-8,17H,9H2.
What are the key properties of 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one?
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 434.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 78827286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).