(2-bromo-3-methylbut-2-enyl)sulfonylbenzene

C11H13BrO2S — CID 100962312

IUPAC(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
SMILESCC(C)=C(Br)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZEJCLMOJVGSHHC-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.15
Rot. Bonds3

About (2-bromo-3-methylbut-2-enyl)sulfonylbenzene

(2-bromo-3-methylbut-2-enyl)sulfonylbenzene (PubChem CID 100962312) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is (2-bromo-3-methylbut-2-enyl)sulfonylbenzene.

Molecular Properties

Compound Name(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
PubChem CID100962312
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
SMILESCC(C)=C(Br)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyZEJCLMOJVGSHHC-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylbut-2-enyl)sulfonylbenzene?
The IUPAC name of (2-bromo-3-methylbut-2-enyl)sulfonylbenzene (CID 100962312) is (2-bromo-3-methylbut-2-enyl)sulfonylbenzene.
What is the SMILES notation for (2-bromo-3-methylbut-2-enyl)sulfonylbenzene?
The canonical SMILES for (2-bromo-3-methylbut-2-enyl)sulfonylbenzene is CC(C)=C(Br)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-bromo-3-methylbut-2-enyl)sulfonylbenzene?
The InChIKey is ZEJCLMOJVGSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of (2-bromo-3-methylbut-2-enyl)sulfonylbenzene?
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene has a molecular weight of 289.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylbut-2-enyl)sulfonylbenzene is sourced from PubChem (CID 100962312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).