(2,5-dichlorophenyl) benzenesulfonate

C12H8Cl2O3S — CID 2193430

IUPAC(2,5-dichlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-6-7-11(14)12(8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H
InChIKeyCBOBGIBDDHLASY-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.76
Rot. Bonds3

About (2,5-dichlorophenyl) benzenesulfonate

(2,5-dichlorophenyl) benzenesulfonate (PubChem CID 2193430) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is (2,5-dichlorophenyl) benzenesulfonate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) benzenesulfonate
PubChem CID2193430
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name(2,5-dichlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-6-7-11(14)12(8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H
InChIKeyCBOBGIBDDHLASY-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 (2,5-dichlorophenyl) benzenesulfonate?
The IUPAC name of (2,5-dichlorophenyl) benzenesulfonate (CID 2193430) is (2,5-dichlorophenyl) benzenesulfonate.
What is the SMILES notation for (2,5-dichlorophenyl) benzenesulfonate?
The canonical SMILES for (2,5-dichlorophenyl) benzenesulfonate is O=S(=O)(Oc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of (2,5-dichlorophenyl) benzenesulfonate?
The InChIKey is CBOBGIBDDHLASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c13-9-6-7-11(14)12(8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H.
What are the key properties of (2,5-dichlorophenyl) benzenesulfonate?
(2,5-dichlorophenyl) benzenesulfonate 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 (2,5-dichlorophenyl) benzenesulfonate is sourced from PubChem (CID 2193430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).