1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene

C14H9BrO2S — CID 11484060

IUPAC1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene
SMILESO=S(=O)(C#Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H9BrO2S/c15-13-8-6-12(7-9-13)10-11-18(16,17)14-4-2-1-3-5-14/h1-9H
InChIKeyMYKXSTIXEIYEEH-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.23
Rot. Bonds1

About 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene

1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene (PubChem CID 11484060) has the molecular formula C14H9BrO2S and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene
PubChem CID11484060
Molecular FormulaC14H9BrO2S
Molecular Weight321.20 g/mol
Exact Mass319.95
IUPAC Name1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene
SMILESO=S(=O)(C#Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H9BrO2S/c15-13-8-6-12(7-9-13)10-11-18(16,17)14-4-2-1-3-5-14/h1-9H
InChIKeyMYKXSTIXEIYEEH-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene (CID 11484060) is 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene is O=S(=O)(C#Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene?
The InChIKey is MYKXSTIXEIYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2S/c15-13-8-6-12(7-9-13)10-11-18(16,17)14-4-2-1-3-5-14/h1-9H.
What are the key properties of 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene?
1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene has a molecular weight of 321.20 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethynyl]-4-bromobenzene is sourced from PubChem (CID 11484060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).