1-(2-azidoethylsulfonyl)-2-bromobenzene

C8H8BrN3O2S — CID 61397012

IUPAC1-(2-azidoethylsulfonyl)-2-bromobenzene
SMILES[N-]=[N+]=NCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C8H8BrN3O2S/c9-7-3-1-2-4-8(7)15(13,14)6-5-11-12-10/h1-4H,5-6H2
InChIKeyIHGUREZGEVGYGL-UHFFFAOYSA-N
MW290.14 g/mol
LogP2.53
Rot. Bonds4

About 1-(2-azidoethylsulfonyl)-2-bromobenzene

1-(2-azidoethylsulfonyl)-2-bromobenzene (PubChem CID 61397012) has the molecular formula C8H8BrN3O2S and a molecular weight of 290.14 g/mol. Its IUPAC name is 1-(2-azidoethylsulfonyl)-2-bromobenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfonyl)-2-bromobenzene
PubChem CID61397012
Molecular FormulaC8H8BrN3O2S
Molecular Weight290.14 g/mol
Exact Mass288.95
IUPAC Name1-(2-azidoethylsulfonyl)-2-bromobenzene
SMILES[N-]=[N+]=NCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C8H8BrN3O2S/c9-7-3-1-2-4-8(7)15(13,14)6-5-11-12-10/h1-4H,5-6H2
InChIKeyIHGUREZGEVGYGL-UHFFFAOYSA-N
XLogP2.53
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-propylsulfonylbenzene
CID 54596100
1-(3-azidopropylsulfonyl)-2-chlorobenzene
CID 55138385
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
CID 57006965
1-bromo-2-(chloromethylsulfonyl)benzene
CID 13279454
4-(2-bromophenyl)sulfonylbutan-2-one
CID 64641636
5-(2-bromophenyl)sulfonylpentan-2-one
CID 64641819
2-azidoethanesulfonamide;hydrofluoride
CID 174848166
1-(2-bromophenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64646640
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
1-azido-2-propylsulfonylbenzene
CID 80583557
6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714646

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylsulfonyl)-2-bromobenzene?
The IUPAC name of 1-(2-azidoethylsulfonyl)-2-bromobenzene (CID 61397012) is 1-(2-azidoethylsulfonyl)-2-bromobenzene.
What is the SMILES notation for 1-(2-azidoethylsulfonyl)-2-bromobenzene?
The canonical SMILES for 1-(2-azidoethylsulfonyl)-2-bromobenzene is [N-]=[N+]=NCCS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-azidoethylsulfonyl)-2-bromobenzene?
The InChIKey is IHGUREZGEVGYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2S/c9-7-3-1-2-4-8(7)15(13,14)6-5-11-12-10/h1-4H,5-6H2.
What are the key properties of 1-(2-azidoethylsulfonyl)-2-bromobenzene?
1-(2-azidoethylsulfonyl)-2-bromobenzene has a molecular weight of 290.14 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfonyl)-2-bromobenzene is sourced from PubChem (CID 61397012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).