5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole

C20H14F2O4S — CID 10500466

IUPAC5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H14F2O4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-17(21)18(22)10-16(15)13-4-7-19-20(8-13)26-11-25-19/h2-10H,11H2,1H3
InChIKeyGARKKXFHXDZJSG-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.43
Rot. Bonds3

About 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole

5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole (PubChem CID 10500466) has the molecular formula C20H14F2O4S and a molecular weight of 388.39 g/mol. Its IUPAC name is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
PubChem CID10500466
Molecular FormulaC20H14F2O4S
Molecular Weight388.39 g/mol
Exact Mass388.06
IUPAC Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H14F2O4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-17(21)18(22)10-16(15)13-4-7-19-20(8-13)26-11-25-19/h2-10H,11H2,1H3
InChIKeyGARKKXFHXDZJSG-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.43
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
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
4-(1,3-Benzodioxol-5-yl)benzenesulfonamide
CID 127025295
(3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxol-5-yl]-methanone
CID 9865599
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
6-[4,5-Difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 10597216
5-[6-(4-Methanesulfonyl-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzo[1,3]dioxole
CID 10619035
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
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

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole?
The IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole (CID 10500466) is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole?
The InChIKey is GARKKXFHXDZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2O4S/c1-27(23,24)14-5-2-12(3-6-14)15-9-17(21)18(22)10-16(15)13-4-7-19-20(8-13)26-11-25-19/h2-10H,11H2,1H3.
What are the key properties of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole?
5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole has a molecular weight of 388.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole is sourced from PubChem (CID 10500466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).