5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

C21H17FO4S — CID 10221613

IUPAC5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2F)OCO3)cc1
InChIInChI=1S/C21H17FO4S/c1-27(23,24)17-8-6-14(7-9-17)18-12-21-20(25-13-26-21)11-16(18)10-15-4-2-3-5-19(15)22/h2-9,11-12H,10,13H2,1H3
InChIKeyZAJPJINOKFOWJK-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.22
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole

5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10221613) has the molecular formula C21H17FO4S and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10221613
Molecular FormulaC21H17FO4S
Molecular Weight384.43 g/mol
Exact Mass384.08
IUPAC Name5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2F)OCO3)cc1
InChIInChI=1S/C21H17FO4S/c1-27(23,24)17-8-6-14(7-9-17)18-12-21-20(25-13-26-21)11-16(18)10-15-4-2-3-5-19(15)22/h2-9,11-12H,10,13H2,1H3
InChIKeyZAJPJINOKFOWJK-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10221613) is 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2F)OCO3)cc1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is ZAJPJINOKFOWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4S/c1-27(23,24)17-8-6-14(7-9-17)18-12-21-20(25-13-26-21)11-16(18)10-15-4-2-3-5-19(15)22/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 384.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10221613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).