4-sulfophthalic acid

C8H6O7S — CID 6962

IUPAC4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyWNKQDGLSQUASME-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.33
Rot. Bonds3

About 4-sulfophthalic acid

4-sulfophthalic acid (PubChem CID 6962) has the molecular formula C8H6O7S and a molecular weight of 246.20 g/mol. Its IUPAC name is 4-sulfophthalic acid.

Molecular Properties

Compound Name4-sulfophthalic acid
PubChem CID6962
Molecular FormulaC8H6O7S
Molecular Weight246.20 g/mol
Exact Mass245.98
IUPAC Name4-sulfophthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyWNKQDGLSQUASME-UHFFFAOYSA-N
XLogP0.33
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.33
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-sulfophthalic acid?
The IUPAC name of 4-sulfophthalic acid (CID 6962) is 4-sulfophthalic acid.
What is the SMILES notation for 4-sulfophthalic acid?
The canonical SMILES for 4-sulfophthalic acid is O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 4-sulfophthalic acid?
The InChIKey is WNKQDGLSQUASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 4-sulfophthalic acid?
4-sulfophthalic acid has a molecular weight of 246.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfophthalic acid is sourced from PubChem (CID 6962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).