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

C20H14ClFO4S — CID 23451034

IUPAC5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H14ClFO4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-19-20(26-11-25-19)10-16(15)13-4-7-18(22)17(21)8-13/h2-10H,11H2,1H3
InChIKeyVGQKRTVKGAHEDP-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.95
Rot. Bonds3

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

5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 23451034) has the molecular formula C20H14ClFO4S and a molecular weight of 404.85 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID23451034
Molecular FormulaC20H14ClFO4S
Molecular Weight404.85 g/mol
Exact Mass404.03
IUPAC Name5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H14ClFO4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-19-20(26-11-25-19)10-16(15)13-4-7-18(22)17(21)8-13/h2-10H,11H2,1H3
InChIKeyVGQKRTVKGAHEDP-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 23451034) is 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is VGQKRTVKGAHEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFO4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-19-20(26-11-25-19)10-16(15)13-4-7-18(22)17(21)8-13/h2-10H,11H2,1H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 404.85 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 23451034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).