[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate

C24H19ClO5S — CID 52946994

IUPAC[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19ClO5S/c1-16-3-13-22(14-4-16)31(28,29)23(24(27)19-7-9-20(25)10-8-19)15-18-5-11-21(12-6-18)30-17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyYEABRLFULRCVLW-HZHRSRAPSA-N
MW454.93 g/mol
LogP5.27
Rot. Bonds6

About [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 52946994) has the molecular formula C24H19ClO5S and a molecular weight of 454.93 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID52946994
Molecular FormulaC24H19ClO5S
Molecular Weight454.93 g/mol
Exact Mass454.06
IUPAC Name[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19ClO5S/c1-16-3-13-22(14-4-16)31(28,29)23(24(27)19-7-9-20(25)10-8-19)15-18-5-11-21(12-6-18)30-17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyYEABRLFULRCVLW-HZHRSRAPSA-N
XLogP5.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 52943207
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52942045
(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 52944558
(E)-1-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52945636
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 52945686
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one
CID 52945842
(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52949112
3-(4-Chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324974
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one
CID 24958180

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate (CID 52946994) is [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is YEABRLFULRCVLW-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H19ClO5S/c1-16-3-13-22(14-4-16)31(28,29)23(24(27)19-7-9-20(25)10-8-19)15-18-5-11-21(12-6-18)30-17(2)26/h3-15H,1-2H3/b23-15+.
What are the key properties of [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 454.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 52946994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).