4-bromo-5-sulfophthalic acid

C8H5BrO7S — CID 12067172

IUPAC4-bromo-5-sulfophthalic acid
SMILESO=C(O)c1cc(Br)c(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H5BrO7S/c9-5-1-3(7(10)11)4(8(12)13)2-6(5)17(14,15)16/h1-2H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyIHNLXTCUZDTXPM-UHFFFAOYSA-N
MW325.09 g/mol
LogP1.09
Rot. Bonds3

About 4-bromo-5-sulfophthalic acid

4-bromo-5-sulfophthalic acid (PubChem CID 12067172) has the molecular formula C8H5BrO7S and a molecular weight of 325.09 g/mol. Its IUPAC name is 4-bromo-5-sulfophthalic acid.

Molecular Properties

Compound Name4-bromo-5-sulfophthalic acid
PubChem CID12067172
Molecular FormulaC8H5BrO7S
Molecular Weight325.09 g/mol
Exact Mass323.89
IUPAC Name4-bromo-5-sulfophthalic acid
SMILESO=C(O)c1cc(Br)c(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H5BrO7S/c9-5-1-3(7(10)11)4(8(12)13)2-6(5)17(14,15)16/h1-2H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyIHNLXTCUZDTXPM-UHFFFAOYSA-N
XLogP1.09
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 51.09
H-Bond Donors ≤ 53
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-5-sulfophthalic acid?
The IUPAC name of 4-bromo-5-sulfophthalic acid (CID 12067172) is 4-bromo-5-sulfophthalic acid.
What is the SMILES notation for 4-bromo-5-sulfophthalic acid?
The canonical SMILES for 4-bromo-5-sulfophthalic acid is O=C(O)c1cc(Br)c(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 4-bromo-5-sulfophthalic acid?
The InChIKey is IHNLXTCUZDTXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO7S/c9-5-1-3(7(10)11)4(8(12)13)2-6(5)17(14,15)16/h1-2H,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 4-bromo-5-sulfophthalic acid?
4-bromo-5-sulfophthalic acid has a molecular weight of 325.09 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-sulfophthalic acid is sourced from PubChem (CID 12067172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).