2,5-dibromobenzenesulfonate

C6H3Br2O3S- — CID 5251665

IUPAC2,5-dibromobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Br)ccc1Br
InChIInChI=1S/C6H4Br2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)/p-1
InChIKeyGUCJTGYQCHDCLD-UHFFFAOYSA-M
MW314.96 g/mol
LogP2.12
Rot. Bonds1

About 2,5-dibromobenzenesulfonate

2,5-dibromobenzenesulfonate (PubChem CID 5251665) has the molecular formula C6H3Br2O3S- and a molecular weight of 314.96 g/mol. Its IUPAC name is 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name2,5-dibromobenzenesulfonate
PubChem CID5251665
Molecular FormulaC6H3Br2O3S-
Molecular Weight314.96 g/mol
Exact Mass312.82
IUPAC Name2,5-dibromobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Br)ccc1Br
InChIInChI=1S/C6H4Br2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)/p-1
InChIKeyGUCJTGYQCHDCLD-UHFFFAOYSA-M
XLogP2.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.96
LogP ≤ 52.12
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 2,5-dibromobenzenesulfonate?
The IUPAC name of 2,5-dibromobenzenesulfonate (CID 5251665) is 2,5-dibromobenzenesulfonate.
What is the SMILES notation for 2,5-dibromobenzenesulfonate?
The canonical SMILES for 2,5-dibromobenzenesulfonate is O=S(=O)([O-])c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromobenzenesulfonate?
The InChIKey is GUCJTGYQCHDCLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Br2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)/p-1.
What are the key properties of 2,5-dibromobenzenesulfonate?
2,5-dibromobenzenesulfonate has a molecular weight of 314.96 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 5251665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).