1-(benzenesulfonyl)-3-bromobenzene

C12H9BrO2S — CID 640920

IUPAC1-(benzenesulfonyl)-3-bromobenzene
SMILESO=S(=O)(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C12H9BrO2S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChIKeyUKJFYKYKLBOEFP-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.28
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromobenzene

1-(benzenesulfonyl)-3-bromobenzene (PubChem CID 640920) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromobenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromobenzene
PubChem CID640920
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name1-(benzenesulfonyl)-3-bromobenzene
SMILESO=S(=O)(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C12H9BrO2S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChIKeyUKJFYKYKLBOEFP-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromobenzene?
The IUPAC name of 1-(benzenesulfonyl)-3-bromobenzene (CID 640920) is 1-(benzenesulfonyl)-3-bromobenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromobenzene?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromobenzene is O=S(=O)(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromobenzene?
The InChIKey is UKJFYKYKLBOEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c13-10-5-4-8-12(9-10)16(14,15)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-(benzenesulfonyl)-3-bromobenzene?
1-(benzenesulfonyl)-3-bromobenzene has a molecular weight of 297.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromobenzene is sourced from PubChem (CID 640920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).