4-(2-chlorophenyl)benzenesulfonic acid

C12H9ClO3S — CID 82134205

IUPAC4-(2-chlorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C12H9ClO3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17(14,15)16/h1-8H,(H,14,15,16)
InChIKeyXWYJMKTZLIIOPS-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.25
Rot. Bonds2

About 4-(2-chlorophenyl)benzenesulfonic acid

4-(2-chlorophenyl)benzenesulfonic acid (PubChem CID 82134205) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is 4-(2-chlorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)benzenesulfonic acid
PubChem CID82134205
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name4-(2-chlorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C12H9ClO3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17(14,15)16/h1-8H,(H,14,15,16)
InChIKeyXWYJMKTZLIIOPS-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)benzenesulfonic acid?
The IUPAC name of 4-(2-chlorophenyl)benzenesulfonic acid (CID 82134205) is 4-(2-chlorophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-chlorophenyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-chlorophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 4-(2-chlorophenyl)benzenesulfonic acid?
The InChIKey is XWYJMKTZLIIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17(14,15)16/h1-8H,(H,14,15,16).
What are the key properties of 4-(2-chlorophenyl)benzenesulfonic acid?
4-(2-chlorophenyl)benzenesulfonic acid has a molecular weight of 268.72 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)benzenesulfonic acid is sourced from PubChem (CID 82134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).