4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene

C20H17ClO2S — CID 57092602

IUPAC4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2S/c1-24(22,23)20-14-16(13-15-5-3-2-4-6-15)7-12-19(20)17-8-10-18(21)11-9-17/h2-12,14H,13H2,1H3
InChIKeyOOFFIORMPWHXPC-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.00
Rot. Bonds4

About 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene

4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene (PubChem CID 57092602) has the molecular formula C20H17ClO2S and a molecular weight of 356.87 g/mol. Its IUPAC name is 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene
PubChem CID57092602
Molecular FormulaC20H17ClO2S
Molecular Weight356.87 g/mol
Exact Mass356.06
IUPAC Name4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2S/c1-24(22,23)20-14-16(13-15-5-3-2-4-6-15)7-12-19(20)17-8-10-18(21)11-9-17/h2-12,14H,13H2,1H3
InChIKeyOOFFIORMPWHXPC-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene 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 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene?
The IUPAC name of 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene (CID 57092602) is 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene?
The canonical SMILES for 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene?
The InChIKey is OOFFIORMPWHXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO2S/c1-24(22,23)20-14-16(13-15-5-3-2-4-6-15)7-12-19(20)17-8-10-18(21)11-9-17/h2-12,14H,13H2,1H3.
What are the key properties of 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene?
4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene has a molecular weight of 356.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-chlorophenyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 57092602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).