1-tert-butyl-4-ethenylsulfonylbenzene

C12H16O2S — CID 879322

IUPAC1-tert-butyl-4-ethenylsulfonylbenzene
SMILESC=CS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3
InChIKeyXUCGDKWYZOHBKB-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.90
Rot. Bonds2

About 1-tert-butyl-4-ethenylsulfonylbenzene

1-tert-butyl-4-ethenylsulfonylbenzene (PubChem CID 879322) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-tert-butyl-4-ethenylsulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-ethenylsulfonylbenzene
PubChem CID879322
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-tert-butyl-4-ethenylsulfonylbenzene
SMILESC=CS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3
InChIKeyXUCGDKWYZOHBKB-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethenylsulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-ethenylsulfonylbenzene (CID 879322) is 1-tert-butyl-4-ethenylsulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-ethenylsulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-ethenylsulfonylbenzene is C=CS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethenylsulfonylbenzene?
The InChIKey is XUCGDKWYZOHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3.
What are the key properties of 1-tert-butyl-4-ethenylsulfonylbenzene?
1-tert-butyl-4-ethenylsulfonylbenzene has a molecular weight of 224.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethenylsulfonylbenzene is sourced from PubChem (CID 879322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).