1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene

C15H11BrO2S — CID 12916662

IUPAC1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-9H,1H3
InChIKeyNYGGYXNHEOZGCQ-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.54
Rot. Bonds1

About 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene

1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene (PubChem CID 12916662) has the molecular formula C15H11BrO2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene
PubChem CID12916662
Molecular FormulaC15H11BrO2S
Molecular Weight335.22 g/mol
Exact Mass333.97
IUPAC Name1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-9H,1H3
InChIKeyNYGGYXNHEOZGCQ-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.54
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-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene (CID 12916662) is 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)C#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene?
The InChIKey is NYGGYXNHEOZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-9H,1H3.
What are the key properties of 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene?
1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene has a molecular weight of 335.22 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethynylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 12916662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).