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

C22H20O5S — CID 10135372

IUPAC5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCOc1cccc(Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1
InChIInChI=1S/C22H20O5S/c1-25-18-5-3-4-15(11-18)10-17-12-21-22(27-14-26-21)13-20(17)16-6-8-19(9-7-16)28(2,23)24/h3-9,11-13H,10,14H2,1-2H3
InChIKeySEZSKLSFNCZNCK-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.09
Rot. Bonds5

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

5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10135372) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10135372
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCOc1cccc(Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1
InChIInChI=1S/C22H20O5S/c1-25-18-5-3-4-15(11-18)10-17-12-21-22(27-14-26-21)13-20(17)16-6-8-19(9-7-16)28(2,23)24/h3-9,11-13H,10,14H2,1-2H3
InChIKeySEZSKLSFNCZNCK-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10135372) is 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is COc1cccc(Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is SEZSKLSFNCZNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-25-18-5-3-4-15(11-18)10-17-12-21-22(27-14-26-21)13-20(17)16-6-8-19(9-7-16)28(2,23)24/h3-9,11-13H,10,14H2,1-2H3.
What are the key properties of 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 396.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).