potassium 3,4-dibromobenzenesulfonate

C6H3Br2KO3S — CID 139842221

IUPACpotassium 3,4-dibromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.[K+]
InChIInChI=1S/C6H4Br2O3S.K/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyJUYAMRPWRJMWLD-UHFFFAOYSA-M
MW354.06 g/mol
LogP-0.88
Rot. Bonds1

About potassium 3,4-dibromobenzenesulfonate

potassium 3,4-dibromobenzenesulfonate (PubChem CID 139842221) has the molecular formula C6H3Br2KO3S and a molecular weight of 354.06 g/mol. Its IUPAC name is potassium 3,4-dibromobenzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-dibromobenzenesulfonate
PubChem CID139842221
Molecular FormulaC6H3Br2KO3S
Molecular Weight354.06 g/mol
Exact Mass351.78
IUPAC Namepotassium 3,4-dibromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.[K+]
InChIInChI=1S/C6H4Br2O3S.K/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyJUYAMRPWRJMWLD-UHFFFAOYSA-M
XLogP-0.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.06
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 3,4-dibromobenzenesulfonate?
The IUPAC name of potassium 3,4-dibromobenzenesulfonate (CID 139842221) is potassium 3,4-dibromobenzenesulfonate.
What is the SMILES notation for potassium 3,4-dibromobenzenesulfonate?
The canonical SMILES for potassium 3,4-dibromobenzenesulfonate is O=S(=O)([O-])c1ccc(Br)c(Br)c1.[K+].
What is the InChIKey of potassium 3,4-dibromobenzenesulfonate?
The InChIKey is JUYAMRPWRJMWLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Br2O3S.K/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 3,4-dibromobenzenesulfonate?
potassium 3,4-dibromobenzenesulfonate has a molecular weight of 354.06 g/mol, XLogP of -0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-dibromobenzenesulfonate is sourced from PubChem (CID 139842221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).