sodium 4-bromobenzenesulfonate

C6H4BrNaO3S — CID 23678884

IUPACsodium 4-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyUHTHXINUPNECBQ-UHFFFAOYSA-M
MW259.06 g/mol
LogP-1.64
Rot. Bonds1

About sodium 4-bromobenzenesulfonate

sodium 4-bromobenzenesulfonate (PubChem CID 23678884) has the molecular formula C6H4BrNaO3S and a molecular weight of 259.06 g/mol. Its IUPAC name is sodium 4-bromobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-bromobenzenesulfonate
PubChem CID23678884
Molecular FormulaC6H4BrNaO3S
Molecular Weight259.06 g/mol
Exact Mass257.90
IUPAC Namesodium 4-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyUHTHXINUPNECBQ-UHFFFAOYSA-M
XLogP-1.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 5-1.64
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 sodium 4-bromobenzenesulfonate?
The IUPAC name of sodium 4-bromobenzenesulfonate (CID 23678884) is sodium 4-bromobenzenesulfonate.
What is the SMILES notation for sodium 4-bromobenzenesulfonate?
The canonical SMILES for sodium 4-bromobenzenesulfonate is O=S(=O)([O-])c1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium 4-bromobenzenesulfonate?
The InChIKey is UHTHXINUPNECBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 4-bromobenzenesulfonate?
sodium 4-bromobenzenesulfonate has a molecular weight of 259.06 g/mol, XLogP of -1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-bromobenzenesulfonate is sourced from PubChem (CID 23678884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).