5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

C20H13Cl2FO4S — CID 23451391

IUPAC5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H13Cl2FO4S/c1-28(24,25)13-4-2-11(3-5-13)14-8-18-19(27-10-26-18)9-15(14)12-6-16(21)20(23)17(22)7-12/h2-9H,10H2,1H3
InChIKeyHJMUQYFVHYTMKX-UHFFFAOYSA-N
MW439.29 g/mol
LogP5.60
Rot. Bonds3

About 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 23451391) has the molecular formula C20H13Cl2FO4S and a molecular weight of 439.29 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID23451391
Molecular FormulaC20H13Cl2FO4S
Molecular Weight439.29 g/mol
Exact Mass437.99
IUPAC Name5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H13Cl2FO4S/c1-28(24,25)13-4-2-11(3-5-13)14-8-18-19(27-10-26-18)9-15(14)12-6-16(21)20(23)17(22)7-12/h2-9H,10H2,1H3
InChIKeyHJMUQYFVHYTMKX-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 23451391) is 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is HJMUQYFVHYTMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FO4S/c1-28(24,25)13-4-2-11(3-5-13)14-8-18-19(27-10-26-18)9-15(14)12-6-16(21)20(23)17(22)7-12/h2-9H,10H2,1H3.
What are the key properties of 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 439.29 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 23451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).