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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Related Compounds

2''-Benzo[1,3]dioxol-5-yl-4'',5''-difluoro-biphenyl-4-sulfonic acid amide
CID 10524370
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
5-[4,5-Difluoro-2-[4-(methylsulfonyl)phenyl]phenyl]-1,3-benzodioxole
CID 10500466
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
5-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzo[1,3]dioxole
CID 10712340
5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10761664
5-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
CID 44394061
4-[2-(1,3-Benzodioxol-5-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394065
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 44394206
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
5-Benzyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 9969153

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).