(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

C23H20O3S — CID 46934098

IUPAC(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-17-8-10-18(11-9-17)16-22(19-6-4-3-5-7-19)23(24)20-12-14-21(15-13-20)27(2,25)26/h3-16H,1-2H3/b22-16-
InChIKeyJIUDLNXREYFIAA-JWGURIENSA-N
MW376.48 g/mol
LogP4.82
Rot. Bonds5

About (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (PubChem CID 46934098) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
PubChem CID46934098
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O3S/c1-17-8-10-18(11-9-17)16-22(19-6-4-3-5-7-19)23(24)20-12-14-21(15-13-20)27(2,25)26/h3-16H,1-2H3/b22-16-
InChIKeyJIUDLNXREYFIAA-JWGURIENSA-N
XLogP4.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.82
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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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
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CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
Thioxanthen-9-one 10,10-dioxide
CID 220255
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
2-[4-Toluenesulfonyl]-1,4-naphthoquinone
CID 276683
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
(E)-4-(Methylthio)chalcone
CID 5377374

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (CID 46934098) is (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is Cc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is JIUDLNXREYFIAA-JWGURIENSA-N. The full InChI is InChI=1S/C23H20O3S/c1-17-8-10-18(11-9-17)16-22(19-6-4-3-5-7-19)23(24)20-12-14-21(15-13-20)27(2,25)26/h3-16H,1-2H3/b22-16-.
What are the key properties of (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
(Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 376.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46934098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).