(4-methylphenyl) 4-chlorobenzenesulfonate

C13H11ClO3S — CID 504160

IUPAC(4-methylphenyl) 4-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClO3S/c1-10-2-6-12(7-3-10)17-18(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3
InChIKeyZAXNCRKVXUFGOF-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.42
Rot. Bonds3

About (4-methylphenyl) 4-chlorobenzenesulfonate

(4-methylphenyl) 4-chlorobenzenesulfonate (PubChem CID 504160) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is (4-methylphenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 4-chlorobenzenesulfonate
PubChem CID504160
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Name(4-methylphenyl) 4-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClO3S/c1-10-2-6-12(7-3-10)17-18(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3
InChIKeyZAXNCRKVXUFGOF-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (4-methylphenyl) 4-chlorobenzenesulfonate (CID 504160) is (4-methylphenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (4-methylphenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (4-methylphenyl) 4-chlorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-chlorobenzenesulfonate?
The InChIKey is ZAXNCRKVXUFGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c1-10-2-6-12(7-3-10)17-18(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3.
What are the key properties of (4-methylphenyl) 4-chlorobenzenesulfonate?
(4-methylphenyl) 4-chlorobenzenesulfonate has a molecular weight of 282.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 504160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).