(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

C22H18O4S — CID 46933944

IUPAC(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18O4S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15,23H,1H3/b21-15+
InChIKeyHEUSNEARDHIKKU-RCCKNPSSSA-N
MW378.45 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (PubChem CID 46933944) has the molecular formula C22H18O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
PubChem CID46933944
Molecular FormulaC22H18O4S
Molecular Weight378.45 g/mol
Exact Mass378.09
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18O4S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15,23H,1H3/b21-15+
InChIKeyHEUSNEARDHIKKU-RCCKNPSSSA-N
XLogP4.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (CID 46933944) is (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is HEUSNEARDHIKKU-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H18O4S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15,23H,1H3/b21-15+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
(E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 378.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).