1-methyl-4-phenoxy-2-propylsulfonylbenzene

C16H18O3S — CID 71398768

IUPAC1-methyl-4-phenoxy-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1cc(Oc2ccccc2)ccc1C
InChIInChI=1S/C16H18O3S/c1-3-11-20(17,18)16-12-15(10-9-13(16)2)19-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
InChIKeyBDOBPIRXZRTBRM-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.97
Rot. Bonds5

About 1-methyl-4-phenoxy-2-propylsulfonylbenzene

1-methyl-4-phenoxy-2-propylsulfonylbenzene (PubChem CID 71398768) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-methyl-4-phenoxy-2-propylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-phenoxy-2-propylsulfonylbenzene
PubChem CID71398768
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-methyl-4-phenoxy-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1cc(Oc2ccccc2)ccc1C
InChIInChI=1S/C16H18O3S/c1-3-11-20(17,18)16-12-15(10-9-13(16)2)19-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
InChIKeyBDOBPIRXZRTBRM-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-phenoxy-2-propylsulfonylbenzene 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-methyl-4-phenoxy-2-propylsulfonylbenzene?
The IUPAC name of 1-methyl-4-phenoxy-2-propylsulfonylbenzene (CID 71398768) is 1-methyl-4-phenoxy-2-propylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-phenoxy-2-propylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-phenoxy-2-propylsulfonylbenzene is CCCS(=O)(=O)c1cc(Oc2ccccc2)ccc1C.
What is the InChIKey of 1-methyl-4-phenoxy-2-propylsulfonylbenzene?
The InChIKey is BDOBPIRXZRTBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-3-11-20(17,18)16-12-15(10-9-13(16)2)19-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 1-methyl-4-phenoxy-2-propylsulfonylbenzene?
1-methyl-4-phenoxy-2-propylsulfonylbenzene has a molecular weight of 290.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenoxy-2-propylsulfonylbenzene is sourced from PubChem (CID 71398768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).