4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid

C12H8Br2O6S2 — CID 87443716

IUPAC4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1-c1cc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C12H8Br2O6S2/c13-7-1-3-11(21(15,16)17)9(5-7)10-6-8(14)2-4-12(10)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20)
InChIKeyGGFGCGSPXZNLJD-UHFFFAOYSA-N
MW472.13 g/mol
LogP3.37
Rot. Bonds3

About 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid

4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid (PubChem CID 87443716) has the molecular formula C12H8Br2O6S2 and a molecular weight of 472.13 g/mol. Its IUPAC name is 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid
PubChem CID87443716
Molecular FormulaC12H8Br2O6S2
Molecular Weight472.13 g/mol
Exact Mass469.81
IUPAC Name4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1-c1cc(Br)ccc1S(=O)(=O)O
InChIInChI=1S/C12H8Br2O6S2/c13-7-1-3-11(21(15,16)17)9(5-7)10-6-8(14)2-4-12(10)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20)
InChIKeyGGFGCGSPXZNLJD-UHFFFAOYSA-N
XLogP3.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid (CID 87443716) is 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Br)cc1-c1cc(Br)ccc1S(=O)(=O)O.
What is the InChIKey of 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid?
The InChIKey is GGFGCGSPXZNLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O6S2/c13-7-1-3-11(21(15,16)17)9(5-7)10-6-8(14)2-4-12(10)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid?
4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid has a molecular weight of 472.13 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 87443716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).