(2-chlorophenyl) 4-chlorobenzenesulfonate

C12H8Cl2O3S — CID 4301399

IUPAC(2-chlorophenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)18(15,16)17-12-4-2-1-3-11(12)14/h1-8H
InChIKeyHOGFADOEQYYQAL-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.76
Rot. Bonds3

About (2-chlorophenyl) 4-chlorobenzenesulfonate

(2-chlorophenyl) 4-chlorobenzenesulfonate (PubChem CID 4301399) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is (2-chlorophenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-chlorobenzenesulfonate
PubChem CID4301399
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name(2-chlorophenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)18(15,16)17-12-4-2-1-3-11(12)14/h1-8H
InChIKeyHOGFADOEQYYQAL-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.76
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 (2-chlorophenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-chlorophenyl) 4-chlorobenzenesulfonate (CID 4301399) is (2-chlorophenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-chlorophenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-chlorophenyl) 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (2-chlorophenyl) 4-chlorobenzenesulfonate?
The InChIKey is HOGFADOEQYYQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)18(15,16)17-12-4-2-1-3-11(12)14/h1-8H.
What are the key properties of (2-chlorophenyl) 4-chlorobenzenesulfonate?
(2-chlorophenyl) 4-chlorobenzenesulfonate has a molecular weight of 303.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 4301399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).