4-sulfobenzene-1,3-dicarboxylate

C8H4O7S-2 — CID 22460158

IUPAC4-sulfobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)O)c(C(=O)[O-])c1
InChIInChI=1S/C8H6O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-2
InChIKeyJSYUFUJLFRBMEN-UHFFFAOYSA-L
MW244.18 g/mol
LogP-2.34
Rot. Bonds3

About 4-sulfobenzene-1,3-dicarboxylate

4-sulfobenzene-1,3-dicarboxylate (PubChem CID 22460158) has the molecular formula C8H4O7S-2 and a molecular weight of 244.18 g/mol. Its IUPAC name is 4-sulfobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name4-sulfobenzene-1,3-dicarboxylate
PubChem CID22460158
Molecular FormulaC8H4O7S-2
Molecular Weight244.18 g/mol
Exact Mass243.97
IUPAC Name4-sulfobenzene-1,3-dicarboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)O)c(C(=O)[O-])c1
InChIInChI=1S/C8H6O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-2
InChIKeyJSYUFUJLFRBMEN-UHFFFAOYSA-L
XLogP-2.34
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfobenzene-1,3-dicarboxylate?
The IUPAC name of 4-sulfobenzene-1,3-dicarboxylate (CID 22460158) is 4-sulfobenzene-1,3-dicarboxylate.
What is the SMILES notation for 4-sulfobenzene-1,3-dicarboxylate?
The canonical SMILES for 4-sulfobenzene-1,3-dicarboxylate is O=C([O-])c1ccc(S(=O)(=O)O)c(C(=O)[O-])c1.
What is the InChIKey of 4-sulfobenzene-1,3-dicarboxylate?
The InChIKey is JSYUFUJLFRBMEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-2.
What are the key properties of 4-sulfobenzene-1,3-dicarboxylate?
4-sulfobenzene-1,3-dicarboxylate has a molecular weight of 244.18 g/mol, XLogP of -2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfobenzene-1,3-dicarboxylate is sourced from PubChem (CID 22460158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).