[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene

C11H11BrO2S — CID 102324021

IUPAC[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene
SMILESC=C(C)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-8H,1H2,2H3/b11-8+
InChIKeyXWLDEKXWADJZSD-DHZHZOJOSA-N
MW287.18 g/mol
LogP3.27
Rot. Bonds3

About [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene

[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene (PubChem CID 102324021) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene
PubChem CID102324021
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene
SMILESC=C(C)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-8H,1H2,2H3/b11-8+
InChIKeyXWLDEKXWADJZSD-DHZHZOJOSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
2-(benzenesulfonyl)ethene-1,1-diamine
CID 21311523
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877
(113C)ethenylsulfonylbenzene
CID 66995821
[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane
CID 23269839
N-[(Z)-2-(benzenesulfonyl)-1-phenylethenyl]acetamide
CID 162400578
(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
CID 114618691
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
CID 100962312
(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
CID 102324017

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene?
The IUPAC name of [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene (CID 102324021) is [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene.
What is the SMILES notation for [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene?
The canonical SMILES for [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene is C=C(C)/C(Br)=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene?
The InChIKey is XWLDEKXWADJZSD-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H11BrO2S/c1-9(2)11(12)8-15(13,14)10-6-4-3-5-7-10/h3-8H,1H2,2H3/b11-8+.
What are the key properties of [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene?
[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene has a molecular weight of 287.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene is sourced from PubChem (CID 102324021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).