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

C17H14O5S2 — CID 11689087

IUPAC1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O5S2/c1-23(19,20)15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(11-7-14)24(2,21)22/h3-4,6-11H,1-2H3
InChIKeySIBGGDCAIVTUSP-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.73
Rot. Bonds3

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

1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11689087) has the molecular formula C17H14O5S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11689087
Molecular FormulaC17H14O5S2
Molecular Weight362.43 g/mol
Exact Mass362.03
IUPAC Name1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O5S2/c1-23(19,20)15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(11-7-14)24(2,21)22/h3-4,6-11H,1-2H3
InChIKeySIBGGDCAIVTUSP-UHFFFAOYSA-N
XLogP1.73
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis(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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11689087) is 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one is CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is SIBGGDCAIVTUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S2/c1-23(19,20)15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(11-7-14)24(2,21)22/h3-4,6-11H,1-2H3.
What are the key properties of 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one?
1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 362.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11689087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).