2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid

C12H8Br2O6S2 — CID 91153241

IUPAC2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8Br2O6S2/c13-9-6-7-10(21(15,16)17)12(11(9)14)20-22(18,19)8-4-2-1-3-5-8/h1-7H,(H,15,16,17)
InChIKeyPQFMJXGORJSUNS-UHFFFAOYSA-N
MW472.13 g/mol
LogP3.23
Rot. Bonds4

About 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid

2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid (PubChem CID 91153241) has the molecular formula C12H8Br2O6S2 and a molecular weight of 472.13 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid
PubChem CID91153241
Molecular FormulaC12H8Br2O6S2
Molecular Weight472.13 g/mol
Exact Mass469.81
IUPAC Name2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H8Br2O6S2/c13-9-6-7-10(21(15,16)17)12(11(9)14)20-22(18,19)8-4-2-1-3-5-8/h1-7H,(H,15,16,17)
InChIKeyPQFMJXGORJSUNS-UHFFFAOYSA-N
XLogP3.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_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 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid?
The IUPAC name of 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid (CID 91153241) is 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid.
What is the SMILES notation for 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid?
The canonical SMILES for 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid is O=S(=O)(O)c1ccc(Br)c(Br)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid?
The InChIKey is PQFMJXGORJSUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O6S2/c13-9-6-7-10(21(15,16)17)12(11(9)14)20-22(18,19)8-4-2-1-3-5-8/h1-7H,(H,15,16,17).
What are the key properties of 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid?
2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid has a molecular weight of 472.13 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid is sourced from PubChem (CID 91153241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).