1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one

C18H14F2O3S — CID 173037324

IUPAC1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one
SMILESC=Cc1ccc(F)cc1.O=C(C=Cc1ccc(F)cc1)C=S(=O)=O
InChIInChI=1S/C10H7FO3S.C8H7F/c11-9-4-1-8(2-5-9)3-6-10(12)7-15(13)14;1-2-7-3-5-8(9)6-4-7/h1-7H;2-6H,1H2
InChIKeyZTZLIHFVQNXPBE-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.56
Rot. Bonds4

About 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one

1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one (PubChem CID 173037324) has the molecular formula C18H14F2O3S and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one
PubChem CID173037324
Molecular FormulaC18H14F2O3S
Molecular Weight348.37 g/mol
Exact Mass348.06
IUPAC Name1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one
SMILESC=Cc1ccc(F)cc1.O=C(C=Cc1ccc(F)cc1)C=S(=O)=O
InChIInChI=1S/C10H7FO3S.C8H7F/c11-9-4-1-8(2-5-9)3-6-10(12)7-15(13)14;1-2-7-3-5-8(9)6-4-7/h1-7H;2-6H,1H2
InChIKeyZTZLIHFVQNXPBE-UHFFFAOYSA-N
XLogP3.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
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CID 77113763

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one?
The IUPAC name of 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one (CID 173037324) is 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one.
What is the SMILES notation for 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one?
The canonical SMILES for 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one is C=Cc1ccc(F)cc1.O=C(C=Cc1ccc(F)cc1)C=S(=O)=O.
What is the InChIKey of 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one?
The InChIKey is ZTZLIHFVQNXPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S.C8H7F/c11-9-4-1-8(2-5-9)3-6-10(12)7-15(13)14;1-2-7-3-5-8(9)6-4-7/h1-7H;2-6H,1H2.
What are the key properties of 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one?
1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one has a molecular weight of 348.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one is sourced from PubChem (CID 173037324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).