1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene

C22H14O2S — CID 100965229

IUPAC1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
SMILESO=S(=O)(C#Cc1ccccc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H14O2S/c23-25(24,22-13-5-2-6-14-22)18-17-21-12-8-7-11-20(21)16-15-19-9-3-1-4-10-19/h1-14H
InChIKeyLXVBFZHOQNMYDA-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.87
Rot. Bonds1

About 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene

1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene (PubChem CID 100965229) has the molecular formula C22H14O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
PubChem CID100965229
Molecular FormulaC22H14O2S
Molecular Weight342.42 g/mol
Exact Mass342.07
IUPAC Name1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
SMILESO=S(=O)(C#Cc1ccccc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H14O2S/c23-25(24,22-13-5-2-6-14-22)18-17-21-12-8-7-11-20(21)16-15-19-9-3-1-4-10-19/h1-14H
InChIKeyLXVBFZHOQNMYDA-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.87
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]-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene (CID 100965229) is 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene is O=S(=O)(C#Cc1ccccc1C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene?
The InChIKey is LXVBFZHOQNMYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O2S/c23-25(24,22-13-5-2-6-14-22)18-17-21-12-8-7-11-20(21)16-15-19-9-3-1-4-10-19/h1-14H.
What are the key properties of 1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene?
1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene has a molecular weight of 342.42 g/mol, XLogP of 3.87, 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]-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 100965229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).