1-(4-bromophenoxy)-4-methylsulfonylbenzene

C13H11BrO3S — CID 514877

IUPAC1-(4-bromophenoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H11BrO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,1H3
InChIKeyUTOBNWJHJAXJFP-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.64
Rot. Bonds3

About 1-(4-bromophenoxy)-4-methylsulfonylbenzene

1-(4-bromophenoxy)-4-methylsulfonylbenzene (PubChem CID 514877) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(4-bromophenoxy)-4-methylsulfonylbenzene
PubChem CID514877
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name1-(4-bromophenoxy)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C13H11BrO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,1H3
InChIKeyUTOBNWJHJAXJFP-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-4-methylsulfonylbenzene?
The IUPAC name of 1-(4-bromophenoxy)-4-methylsulfonylbenzene (CID 514877) is 1-(4-bromophenoxy)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(4-bromophenoxy)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(4-bromophenoxy)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-4-methylsulfonylbenzene?
The InChIKey is UTOBNWJHJAXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,1H3.
What are the key properties of 1-(4-bromophenoxy)-4-methylsulfonylbenzene?
1-(4-bromophenoxy)-4-methylsulfonylbenzene has a molecular weight of 327.20 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-4-methylsulfonylbenzene is sourced from PubChem (CID 514877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).