(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one

C16H10ClFO3S — CID 17410689

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H10ClFO3S/c17-12-3-1-10(2-4-12)7-11-9-22(20,21)15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7-
InChIKeyVJDQJJPEDONTCW-XFFZJAGNSA-N
MW336.77 g/mol
LogP3.53
Rot. Bonds1

About (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one

(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one (PubChem CID 17410689) has the molecular formula C16H10ClFO3S and a molecular weight of 336.77 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
PubChem CID17410689
Molecular FormulaC16H10ClFO3S
Molecular Weight336.77 g/mol
Exact Mass336.00
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H10ClFO3S/c17-12-3-1-10(2-4-12)7-11-9-22(20,21)15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7-
InChIKeyVJDQJJPEDONTCW-XFFZJAGNSA-N
XLogP3.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 6212299
(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one
CID 39967681
(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
CID 124635641
6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 4875957
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
CID 17422168
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one
CID 17425582
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
4-chloro-2-[(4-chlorophenyl)methylidene]-3H-inden-1-one
CID 175440685
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one (CID 17410689) is (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one is O=C1/C(=C\c2ccc(Cl)cc2)CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
The InChIKey is VJDQJJPEDONTCW-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H10ClFO3S/c17-12-3-1-10(2-4-12)7-11-9-22(20,21)15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7-.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one?
(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one has a molecular weight of 336.77 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 17410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).