3-bromo-4-sulfophthalic acid

C8H5BrO7S — CID 151393529

IUPAC3-bromo-4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(Br)c1C(=O)O
InChIInChI=1S/C8H5BrO7S/c9-6-4(17(14,15)16)2-1-3(7(10)11)5(6)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyOUYOBSKKLUAOLI-UHFFFAOYSA-N
MW325.09 g/mol
LogP1.09
Rot. Bonds3

About 3-bromo-4-sulfophthalic acid

3-bromo-4-sulfophthalic acid (PubChem CID 151393529) has the molecular formula C8H5BrO7S and a molecular weight of 325.09 g/mol. Its IUPAC name is 3-bromo-4-sulfophthalic acid.

Molecular Properties

Compound Name3-bromo-4-sulfophthalic acid
PubChem CID151393529
Molecular FormulaC8H5BrO7S
Molecular Weight325.09 g/mol
Exact Mass323.89
IUPAC Name3-bromo-4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(Br)c1C(=O)O
InChIInChI=1S/C8H5BrO7S/c9-6-4(17(14,15)16)2-1-3(7(10)11)5(6)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyOUYOBSKKLUAOLI-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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Related Compounds

4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
3-(2-sulfophenyl)phthalic acid
CID 18004376
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
CID 22352749
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
3-bromo-4-propan-2-yloxyphthalic acid
CID 141027312
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
potassium;hydride;4-iodo-2-sulfobenzoic acid
CID 173191669
disodium;1,5-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173376670

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-sulfophthalic acid?
The IUPAC name of 3-bromo-4-sulfophthalic acid (CID 151393529) is 3-bromo-4-sulfophthalic acid.
What is the SMILES notation for 3-bromo-4-sulfophthalic acid?
The canonical SMILES for 3-bromo-4-sulfophthalic acid is O=C(O)c1ccc(S(=O)(=O)O)c(Br)c1C(=O)O.
What is the InChIKey of 3-bromo-4-sulfophthalic acid?
The InChIKey is OUYOBSKKLUAOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO7S/c9-6-4(17(14,15)16)2-1-3(7(10)11)5(6)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 3-bromo-4-sulfophthalic acid?
3-bromo-4-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 3-bromo-4-sulfophthalic acid is sourced from PubChem (CID 151393529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).