1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene

C11H16O3S — CID 70933188

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
SMILESCC(C)(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O3S/c1-11(2,3)14-9-5-7-10(8-6-9)15(4,12)13/h5-8H,1-4H3
InChIKeyUZWLGVRBUAUJRS-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.27
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene

1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene (PubChem CID 70933188) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
PubChem CID70933188
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
SMILESCC(C)(C)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O3S/c1-11(2,3)14-9-5-7-10(8-6-9)15(4,12)13/h5-8H,1-4H3
InChIKeyUZWLGVRBUAUJRS-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene (CID 70933188) is 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene is CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene?
The InChIKey is UZWLGVRBUAUJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-11(2,3)14-9-5-7-10(8-6-9)15(4,12)13/h5-8H,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene?
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene has a molecular weight of 228.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene is sourced from PubChem (CID 70933188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).