2-(4-formylphenyl)sulfonylbenzenesulfonic acid

C13H10O6S2 — CID 89361994

IUPAC2-(4-formylphenyl)sulfonylbenzenesulfonic acid
SMILESO=Cc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C13H10O6S2/c14-9-10-5-7-11(8-6-10)20(15,16)12-3-1-2-4-13(12)21(17,18)19/h1-9H,(H,17,18,19)
InChIKeyQCQRURILZJKQRD-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.58
Rot. Bonds4

About 2-(4-formylphenyl)sulfonylbenzenesulfonic acid

2-(4-formylphenyl)sulfonylbenzenesulfonic acid (PubChem CID 89361994) has the molecular formula C13H10O6S2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(4-formylphenyl)sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-formylphenyl)sulfonylbenzenesulfonic acid
PubChem CID89361994
Molecular FormulaC13H10O6S2
Molecular Weight326.35 g/mol
Exact Mass325.99
IUPAC Name2-(4-formylphenyl)sulfonylbenzenesulfonic acid
SMILESO=Cc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C13H10O6S2/c14-9-10-5-7-11(8-6-10)20(15,16)12-3-1-2-4-13(12)21(17,18)19/h1-9H,(H,17,18,19)
InChIKeyQCQRURILZJKQRD-UHFFFAOYSA-N
XLogP1.58
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)sulfonylbenzenesulfonic acid?
The IUPAC name of 2-(4-formylphenyl)sulfonylbenzenesulfonic acid (CID 89361994) is 2-(4-formylphenyl)sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-formylphenyl)sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-(4-formylphenyl)sulfonylbenzenesulfonic acid is O=Cc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-formylphenyl)sulfonylbenzenesulfonic acid?
The InChIKey is QCQRURILZJKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6S2/c14-9-10-5-7-11(8-6-10)20(15,16)12-3-1-2-4-13(12)21(17,18)19/h1-9H,(H,17,18,19).
What are the key properties of 2-(4-formylphenyl)sulfonylbenzenesulfonic acid?
2-(4-formylphenyl)sulfonylbenzenesulfonic acid has a molecular weight of 326.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)sulfonylbenzenesulfonic acid is sourced from PubChem (CID 89361994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).