1-bromoethylsulfonylbenzene

C8H9BrO2S — CID 13411545

IUPAC1-bromoethylsulfonylbenzene
SMILESCC(Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9BrO2S/c1-7(9)12(10,11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPQAFLPCWUBBAAM-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.20
Rot. Bonds2

About 1-bromoethylsulfonylbenzene

1-bromoethylsulfonylbenzene (PubChem CID 13411545) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-bromoethylsulfonylbenzene.

Molecular Properties

Compound Name1-bromoethylsulfonylbenzene
PubChem CID13411545
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-bromoethylsulfonylbenzene
SMILESCC(Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9BrO2S/c1-7(9)12(10,11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPQAFLPCWUBBAAM-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanoethylsulfonylbenzene
CID 141249336
4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
CID 69495064
benzene;tribromomethylsulfonylbenzene
CID 70302042
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
1,3-dibromopropan-2-ylsulfonylbenzene
CID 11035244
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
benzenesulfonamide;2-methylpropane
CID 157350693

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylsulfonylbenzene?
The IUPAC name of 1-bromoethylsulfonylbenzene (CID 13411545) is 1-bromoethylsulfonylbenzene.
What is the SMILES notation for 1-bromoethylsulfonylbenzene?
The canonical SMILES for 1-bromoethylsulfonylbenzene is CC(Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-bromoethylsulfonylbenzene?
The InChIKey is PQAFLPCWUBBAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-7(9)12(10,11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-bromoethylsulfonylbenzene?
1-bromoethylsulfonylbenzene has a molecular weight of 249.13 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylsulfonylbenzene is sourced from PubChem (CID 13411545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).