[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate

C20H13Cl3O5S — CID 141160402

IUPAC[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1Oc2cc(Cl)cc(-c3ccc(Cl)cc3Cl)c2O1)c1ccccc1
InChIInChI=1S/C20H13Cl3O5S/c21-12-6-7-15(17(23)9-12)16-8-13(22)10-18-20(16)28-19(27-18)11-26-29(24,25)14-4-2-1-3-5-14/h1-10,19H,11H2
InChIKeyNOZJYVBWXYJSHH-UHFFFAOYSA-N
MW471.75 g/mol
LogP5.82
Rot. Bonds5

About [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate

[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate (PubChem CID 141160402) has the molecular formula C20H13Cl3O5S and a molecular weight of 471.75 g/mol. Its IUPAC name is [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate
PubChem CID141160402
Molecular FormulaC20H13Cl3O5S
Molecular Weight471.75 g/mol
Exact Mass469.95
IUPAC Name[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1Oc2cc(Cl)cc(-c3ccc(Cl)cc3Cl)c2O1)c1ccccc1
InChIInChI=1S/C20H13Cl3O5S/c21-12-6-7-15(17(23)9-12)16-8-13(22)10-18-20(16)28-19(27-18)11-26-29(24,25)14-4-2-1-3-5-14/h1-10,19H,11H2
InChIKeyNOZJYVBWXYJSHH-UHFFFAOYSA-N
XLogP5.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate?
The IUPAC name of [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate (CID 141160402) is [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate.
What is the SMILES notation for [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate?
The canonical SMILES for [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate is O=S(=O)(OCC1Oc2cc(Cl)cc(-c3ccc(Cl)cc3Cl)c2O1)c1ccccc1.
What is the InChIKey of [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate?
The InChIKey is NOZJYVBWXYJSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3O5S/c21-12-6-7-15(17(23)9-12)16-8-13(22)10-18-20(16)28-19(27-18)11-26-29(24,25)14-4-2-1-3-5-14/h1-10,19H,11H2.
What are the key properties of [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate?
[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate has a molecular weight of 471.75 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate is sourced from PubChem (CID 141160402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).