(3-chlorophenyl) benzenesulfonate

C12H9ClO3S — CID 21122232

IUPAC(3-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-9H
InChIKeyZQCYXSSJRFLMGC-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.11
Rot. Bonds3

About (3-chlorophenyl) benzenesulfonate

(3-chlorophenyl) benzenesulfonate (PubChem CID 21122232) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is (3-chlorophenyl) benzenesulfonate.

Molecular Properties

Compound Name(3-chlorophenyl) benzenesulfonate
PubChem CID21122232
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name(3-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-9H
InChIKeyZQCYXSSJRFLMGC-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl) 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 (3-chlorophenyl) benzenesulfonate?
The IUPAC name of (3-chlorophenyl) benzenesulfonate (CID 21122232) is (3-chlorophenyl) benzenesulfonate.
What is the SMILES notation for (3-chlorophenyl) benzenesulfonate?
The canonical SMILES for (3-chlorophenyl) benzenesulfonate is O=S(=O)(Oc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (3-chlorophenyl) benzenesulfonate?
The InChIKey is ZQCYXSSJRFLMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-9H.
What are the key properties of (3-chlorophenyl) benzenesulfonate?
(3-chlorophenyl) benzenesulfonate has a molecular weight of 268.72 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) benzenesulfonate is sourced from PubChem (CID 21122232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).