4-bromo-2,5-dichlorobenzenesulfonic acid

C6H3BrCl2O3S — CID 169337234

IUPAC4-bromo-2,5-dichlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C6H3BrCl2O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)
InChIKeyKWHYVAWJYWBTTR-UHFFFAOYSA-N
MW305.96 g/mol
LogP3.00
Rot. Bonds1

About 4-bromo-2,5-dichlorobenzenesulfonic acid

4-bromo-2,5-dichlorobenzenesulfonic acid (PubChem CID 169337234) has the molecular formula C6H3BrCl2O3S and a molecular weight of 305.96 g/mol. Its IUPAC name is 4-bromo-2,5-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2,5-dichlorobenzenesulfonic acid
PubChem CID169337234
Molecular FormulaC6H3BrCl2O3S
Molecular Weight305.96 g/mol
Exact Mass303.84
IUPAC Name4-bromo-2,5-dichlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C6H3BrCl2O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)
InChIKeyKWHYVAWJYWBTTR-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichlorobenzenesulfonic acid?
The IUPAC name of 4-bromo-2,5-dichlorobenzenesulfonic acid (CID 169337234) is 4-bromo-2,5-dichlorobenzenesulfonic acid.
What is the SMILES notation for 4-bromo-2,5-dichlorobenzenesulfonic acid?
The canonical SMILES for 4-bromo-2,5-dichlorobenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,5-dichlorobenzenesulfonic acid?
The InChIKey is KWHYVAWJYWBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl2O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12).
What are the key properties of 4-bromo-2,5-dichlorobenzenesulfonic acid?
4-bromo-2,5-dichlorobenzenesulfonic acid has a molecular weight of 305.96 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 169337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).