chloro 4-bromobenzenesulfonate

C6H4BrClO3S — CID 118528589

IUPACchloro 4-bromobenzenesulfonate
SMILESO=S(=O)(OCl)c1ccc(Br)cc1
InChIInChI=1S/C6H4BrClO3S/c7-5-1-3-6(4-2-5)12(9,10)11-8/h1-4H
InChIKeyXXHZTANJNSDZEO-UHFFFAOYSA-N
MW271.52 g/mol
LogP2.31
Rot. Bonds2

About chloro 4-bromobenzenesulfonate

chloro 4-bromobenzenesulfonate (PubChem CID 118528589) has the molecular formula C6H4BrClO3S and a molecular weight of 271.52 g/mol. Its IUPAC name is chloro 4-bromobenzenesulfonate.

Molecular Properties

Compound Namechloro 4-bromobenzenesulfonate
PubChem CID118528589
Molecular FormulaC6H4BrClO3S
Molecular Weight271.52 g/mol
Exact Mass269.88
IUPAC Namechloro 4-bromobenzenesulfonate
SMILESO=S(=O)(OCl)c1ccc(Br)cc1
InChIInChI=1S/C6H4BrClO3S/c7-5-1-3-6(4-2-5)12(9,10)11-8/h1-4H
InChIKeyXXHZTANJNSDZEO-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of chloro 4-bromobenzenesulfonate?
The IUPAC name of chloro 4-bromobenzenesulfonate (CID 118528589) is chloro 4-bromobenzenesulfonate.
What is the SMILES notation for chloro 4-bromobenzenesulfonate?
The canonical SMILES for chloro 4-bromobenzenesulfonate is O=S(=O)(OCl)c1ccc(Br)cc1.
What is the InChIKey of chloro 4-bromobenzenesulfonate?
The InChIKey is XXHZTANJNSDZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClO3S/c7-5-1-3-6(4-2-5)12(9,10)11-8/h1-4H.
What are the key properties of chloro 4-bromobenzenesulfonate?
chloro 4-bromobenzenesulfonate has a molecular weight of 271.52 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-bromobenzenesulfonate is sourced from PubChem (CID 118528589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).