(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one

C17H11F3O4S — CID 2573151

IUPAC(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2ccccc2OC(F)F)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C17H11F3O4S/c18-12-5-6-15-13(8-12)16(21)11(9-25(15,22)23)7-10-3-1-2-4-14(10)24-17(19)20/h1-8,17H,9H2/b11-7+
InChIKeyUXGBYEUDKKAONL-YRNVUSSQSA-N
MW368.33 g/mol
LogP3.48
Rot. Bonds3

About (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one

(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one (PubChem CID 2573151) has the molecular formula C17H11F3O4S and a molecular weight of 368.33 g/mol. Its IUPAC name is (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
PubChem CID2573151
Molecular FormulaC17H11F3O4S
Molecular Weight368.33 g/mol
Exact Mass368.03
IUPAC Name(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2ccccc2OC(F)F)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C17H11F3O4S/c18-12-5-6-15-13(8-12)16(21)11(9-25(15,22)23)7-10-3-1-2-4-14(10)24-17(19)20/h1-8,17H,9H2/b11-7+
InChIKeyUXGBYEUDKKAONL-YRNVUSSQSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one (CID 2573151) is (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one is O=C1/C(=C/c2ccccc2OC(F)F)CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The InChIKey is UXGBYEUDKKAONL-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H11F3O4S/c18-12-5-6-15-13(8-12)16(21)11(9-25(15,22)23)7-10-3-1-2-4-14(10)24-17(19)20/h1-8,17H,9H2/b11-7+.
What are the key properties of (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one has a molecular weight of 368.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 2573151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).