(2,4,6-trichlorophenyl) ethenesulfonate

C8H5Cl3O3S — CID 3123242

IUPAC(2,4,6-trichlorophenyl) ethenesulfonate
SMILESC=CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3S/c1-2-15(12,13)14-8-6(10)3-5(9)4-7(8)11/h2-4H,1H2
InChIKeyAWYDFZVRVMSJEE-UHFFFAOYSA-N
MW287.55 g/mol
LogP3.50
Rot. Bonds3

About (2,4,6-trichlorophenyl) ethenesulfonate

(2,4,6-trichlorophenyl) ethenesulfonate (PubChem CID 3123242) has the molecular formula C8H5Cl3O3S and a molecular weight of 287.55 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) ethenesulfonate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) ethenesulfonate
PubChem CID3123242
Molecular FormulaC8H5Cl3O3S
Molecular Weight287.55 g/mol
Exact Mass285.90
IUPAC Name(2,4,6-trichlorophenyl) ethenesulfonate
SMILESC=CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3S/c1-2-15(12,13)14-8-6(10)3-5(9)4-7(8)11/h2-4H,1H2
InChIKeyAWYDFZVRVMSJEE-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.55
LogP ≤ 53.50
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 (2,4,6-trichlorophenyl) ethenesulfonate?
The IUPAC name of (2,4,6-trichlorophenyl) ethenesulfonate (CID 3123242) is (2,4,6-trichlorophenyl) ethenesulfonate.
What is the SMILES notation for (2,4,6-trichlorophenyl) ethenesulfonate?
The canonical SMILES for (2,4,6-trichlorophenyl) ethenesulfonate is C=CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) ethenesulfonate?
The InChIKey is AWYDFZVRVMSJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3S/c1-2-15(12,13)14-8-6(10)3-5(9)4-7(8)11/h2-4H,1H2.
What are the key properties of (2,4,6-trichlorophenyl) ethenesulfonate?
(2,4,6-trichlorophenyl) ethenesulfonate has a molecular weight of 287.55 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) ethenesulfonate is sourced from PubChem (CID 3123242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).