3-methylbut-2-en-2-ylsulfonylbenzene

C11H14O2S — CID 535315

IUPAC3-methylbut-2-en-2-ylsulfonylbenzene
SMILESCC(C)=C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(2)10(3)14(12,13)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyHZPIRGKLXOBSCJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.77
Rot. Bonds2

About 3-methylbut-2-en-2-ylsulfonylbenzene

3-methylbut-2-en-2-ylsulfonylbenzene (PubChem CID 535315) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-methylbut-2-en-2-ylsulfonylbenzene.

Molecular Properties

Compound Name3-methylbut-2-en-2-ylsulfonylbenzene
PubChem CID535315
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-methylbut-2-en-2-ylsulfonylbenzene
SMILESCC(C)=C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(2)10(3)14(12,13)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyHZPIRGKLXOBSCJ-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-en-2-ylsulfonylbenzene?
The IUPAC name of 3-methylbut-2-en-2-ylsulfonylbenzene (CID 535315) is 3-methylbut-2-en-2-ylsulfonylbenzene.
What is the SMILES notation for 3-methylbut-2-en-2-ylsulfonylbenzene?
The canonical SMILES for 3-methylbut-2-en-2-ylsulfonylbenzene is CC(C)=C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-methylbut-2-en-2-ylsulfonylbenzene?
The InChIKey is HZPIRGKLXOBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(2)10(3)14(12,13)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 3-methylbut-2-en-2-ylsulfonylbenzene?
3-methylbut-2-en-2-ylsulfonylbenzene has a molecular weight of 210.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-en-2-ylsulfonylbenzene is sourced from PubChem (CID 535315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).