(2-formylphenyl) 4-chlorobenzenesulfonate

C13H9ClO4S — CID 3309499

IUPAC(2-formylphenyl) 4-chlorobenzenesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H
InChIKeySSJRPLPUSNJOFQ-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.92
Rot. Bonds4

About (2-formylphenyl) 4-chlorobenzenesulfonate

(2-formylphenyl) 4-chlorobenzenesulfonate (PubChem CID 3309499) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is (2-formylphenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-formylphenyl) 4-chlorobenzenesulfonate
PubChem CID3309499
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name(2-formylphenyl) 4-chlorobenzenesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H
InChIKeySSJRPLPUSNJOFQ-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'}

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Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-formylphenyl) 4-chlorobenzenesulfonate (CID 3309499) is (2-formylphenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-formylphenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-formylphenyl) 4-chlorobenzenesulfonate is O=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-formylphenyl) 4-chlorobenzenesulfonate?
The InChIKey is SSJRPLPUSNJOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H.
What are the key properties of (2-formylphenyl) 4-chlorobenzenesulfonate?
(2-formylphenyl) 4-chlorobenzenesulfonate 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 (2-formylphenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 3309499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).