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

C23H19BrO4S — CID 52949534

IUPAC(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(\C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19BrO4S/c1-16-7-13-20(14-8-16)29(26,27)22(15-18-5-3-4-6-21(18)28-2)23(25)17-9-11-19(24)12-10-17/h3-15H,1-2H3/b22-15+
InChIKeyZEWAHCLHRYJBDE-PXLXIMEGSA-N
MW471.37 g/mol
LogP5.46
Rot. Bonds6

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

(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52949534) has the molecular formula C23H19BrO4S and a molecular weight of 471.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52949534
Molecular FormulaC23H19BrO4S
Molecular Weight471.37 g/mol
Exact Mass470.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(\C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19BrO4S/c1-16-7-13-20(14-8-16)29(26,27)22(15-18-5-3-4-6-21(18)28-2)23(25)17-9-11-19(24)12-10-17/h3-15H,1-2H3/b22-15+
InChIKeyZEWAHCLHRYJBDE-PXLXIMEGSA-N
XLogP5.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.46
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 (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52949534) is (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is COc1ccccc1/C=C(\C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is ZEWAHCLHRYJBDE-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19BrO4S/c1-16-7-13-20(14-8-16)29(26,27)22(15-18-5-3-4-6-21(18)28-2)23(25)17-9-11-19(24)12-10-17/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 471.37 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52949534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).