(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one

C22H18O3S — CID 46933946

IUPAC(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H18O3S/c1-26(24,25)20-14-12-19(13-15-20)22(23)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-16H,1H3/b21-16+
InChIKeyQAAXGHXQLIVPJE-LTGZKZEYSA-N
MW362.45 g/mol
LogP4.51
Rot. Bonds5

About (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one

(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one (PubChem CID 46933946) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one
PubChem CID46933946
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H18O3S/c1-26(24,25)20-14-12-19(13-15-20)22(23)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-16H,1H3/b21-16+
InChIKeyQAAXGHXQLIVPJE-LTGZKZEYSA-N
XLogP4.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one (CID 46933946) is (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one?
The InChIKey is QAAXGHXQLIVPJE-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H18O3S/c1-26(24,25)20-14-12-19(13-15-20)22(23)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-16H,1H3/b21-16+.
What are the key properties of (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one?
(E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one has a molecular weight of 362.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfonylphenyl)-2,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 46933946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).