(4-chloro-2-formylphenyl) benzenesulfonate

C13H9ClO4S — CID 4772819

IUPAC(4-chloro-2-formylphenyl) benzenesulfonate
SMILESO=Cc1cc(Cl)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H9ClO4S/c14-11-6-7-13(10(8-11)9-15)18-19(16,17)12-4-2-1-3-5-12/h1-9H
InChIKeyCONRADYKRXIEBJ-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.92
Rot. Bonds4

About (4-chloro-2-formylphenyl) benzenesulfonate

(4-chloro-2-formylphenyl) benzenesulfonate (PubChem CID 4772819) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is (4-chloro-2-formylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(4-chloro-2-formylphenyl) benzenesulfonate
PubChem CID4772819
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name(4-chloro-2-formylphenyl) benzenesulfonate
SMILESO=Cc1cc(Cl)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H9ClO4S/c14-11-6-7-13(10(8-11)9-15)18-19(16,17)12-4-2-1-3-5-12/h1-9H
InChIKeyCONRADYKRXIEBJ-UHFFFAOYSA-N
XLogP2.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-chloro-2-formylphenyl) benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-formylphenyl) benzenesulfonate?
The IUPAC name of (4-chloro-2-formylphenyl) benzenesulfonate (CID 4772819) is (4-chloro-2-formylphenyl) benzenesulfonate.
What is the SMILES notation for (4-chloro-2-formylphenyl) benzenesulfonate?
The canonical SMILES for (4-chloro-2-formylphenyl) benzenesulfonate is O=Cc1cc(Cl)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-chloro-2-formylphenyl) benzenesulfonate?
The InChIKey is CONRADYKRXIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-11-6-7-13(10(8-11)9-15)18-19(16,17)12-4-2-1-3-5-12/h1-9H.
What are the key properties of (4-chloro-2-formylphenyl) benzenesulfonate?
(4-chloro-2-formylphenyl) benzenesulfonate has a molecular weight of 296.73 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formylphenyl) benzenesulfonate is sourced from PubChem (CID 4772819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).