1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

C18H16O5S — CID 11653094

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16O5S/c1-22-17-11-7-14(12-18(17)23-2)16(19)10-6-13-4-8-15(9-5-13)24(3,20)21/h4-5,7-9,11-12H,1-3H3
InChIKeyOZHWLRKHAHPLNY-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.34
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11653094) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11653094
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16O5S/c1-22-17-11-7-14(12-18(17)23-2)16(19)10-6-13-4-8-15(9-5-13)24(3,20)21/h4-5,7-9,11-12H,1-3H3
InChIKeyOZHWLRKHAHPLNY-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one 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

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
(2E)-1,3-bis(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5355684
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
1,3-Diarylprop-2-yn-1-one, 23b
CID 11558987
1,3-Diarylprop-2-yn-1-one, 23a
CID 11645624
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
(3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxol-5-yl]-methanone
CID 9865599
(2E,4E)-5-(2-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
CID 89566371
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5723044
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11653094) is 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is OZHWLRKHAHPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-22-17-11-7-14(12-18(17)23-2)16(19)10-6-13-4-8-15(9-5-13)24(3,20)21/h4-5,7-9,11-12H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 344.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11653094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).