(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one

C22H15BrF2O3S — CID 52944443

IUPAC(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrF2O3S/c1-14-2-10-19(11-3-14)29(27,28)21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+
InChIKeyARNWRCNLEZOIEO-CIAFOILYSA-N
MW477.33 g/mol
LogP5.73
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52944443) has the molecular formula C22H15BrF2O3S and a molecular weight of 477.33 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52944443
Molecular FormulaC22H15BrF2O3S
Molecular Weight477.33 g/mol
Exact Mass475.99
IUPAC Name(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrF2O3S/c1-14-2-10-19(11-3-14)29(27,28)21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+
InChIKeyARNWRCNLEZOIEO-CIAFOILYSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 55.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52944443) is (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is ARNWRCNLEZOIEO-CIAFOILYSA-N. The full InChI is InChI=1S/C22H15BrF2O3S/c1-14-2-10-19(11-3-14)29(27,28)21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 477.33 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52944443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).