4-carboxyoxysulfonylbenzoic acid

C8H6O7S — CID 174436261

IUPAC4-carboxyoxysulfonylbenzoic acid
SMILESO=C(O)OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O7S/c9-7(10)5-1-3-6(4-2-5)16(13,14)15-8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyYHCSBNSPMOWIQA-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.77
Rot. Bonds3

About 4-carboxyoxysulfonylbenzoic acid

4-carboxyoxysulfonylbenzoic acid (PubChem CID 174436261) has the molecular formula C8H6O7S and a molecular weight of 246.20 g/mol. Its IUPAC name is 4-carboxyoxysulfonylbenzoic acid.

Molecular Properties

Compound Name4-carboxyoxysulfonylbenzoic acid
PubChem CID174436261
Molecular FormulaC8H6O7S
Molecular Weight246.20 g/mol
Exact Mass245.98
IUPAC Name4-carboxyoxysulfonylbenzoic acid
SMILESO=C(O)OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O7S/c9-7(10)5-1-3-6(4-2-5)16(13,14)15-8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyYHCSBNSPMOWIQA-UHFFFAOYSA-N
XLogP0.77
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyoxysulfonylbenzoic acid?
The IUPAC name of 4-carboxyoxysulfonylbenzoic acid (CID 174436261) is 4-carboxyoxysulfonylbenzoic acid.
What is the SMILES notation for 4-carboxyoxysulfonylbenzoic acid?
The canonical SMILES for 4-carboxyoxysulfonylbenzoic acid is O=C(O)OS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-carboxyoxysulfonylbenzoic acid?
The InChIKey is YHCSBNSPMOWIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S/c9-7(10)5-1-3-6(4-2-5)16(13,14)15-8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 4-carboxyoxysulfonylbenzoic acid?
4-carboxyoxysulfonylbenzoic acid has a molecular weight of 246.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyoxysulfonylbenzoic acid is sourced from PubChem (CID 174436261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).