1-(2-methylpropyl)-4-methylsulfonylbenzene

C11H16O2S — CID 23559478

IUPAC1-(2-methylpropyl)-4-methylsulfonylbenzene
SMILESCC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O2S/c1-9(2)8-10-4-6-11(7-5-10)14(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyHRHZVFKTPFMCPP-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.29
Rot. Bonds3

About 1-(2-methylpropyl)-4-methylsulfonylbenzene

1-(2-methylpropyl)-4-methylsulfonylbenzene (PubChem CID 23559478) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-methylsulfonylbenzene
PubChem CID23559478
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-(2-methylpropyl)-4-methylsulfonylbenzene
SMILESCC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O2S/c1-9(2)8-10-4-6-11(7-5-10)14(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyHRHZVFKTPFMCPP-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(2-methylpropyl)-4-methylsulfonylbenzene (CID 23559478) is 1-(2-methylpropyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(2-methylpropyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(2-methylpropyl)-4-methylsulfonylbenzene is CC(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylpropyl)-4-methylsulfonylbenzene?
The InChIKey is HRHZVFKTPFMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9(2)8-10-4-6-11(7-5-10)14(3,12)13/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-methylsulfonylbenzene?
1-(2-methylpropyl)-4-methylsulfonylbenzene has a molecular weight of 212.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 23559478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).