2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone

C21H18O3S — CID 1294525

IUPAC2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-16-7-13-20(14-8-16)25(23,24)15-21(22)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyVPJHTNMCPUQGFX-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.32
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone

2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone (PubChem CID 1294525) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone
PubChem CID1294525
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18O3S/c1-16-7-13-20(14-8-16)25(23,24)15-21(22)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyVPJHTNMCPUQGFX-UHFFFAOYSA-N
XLogP4.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone (CID 1294525) is 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone?
The InChIKey is VPJHTNMCPUQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-16-7-13-20(14-8-16)25(23,24)15-21(22)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone?
2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone has a molecular weight of 350.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 1294525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).