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

C21H17ClO4S — CID 11246599

IUPAC5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccc(Cl)c2)OCO3)cc1
InChIInChI=1S/C21H17ClO4S/c1-27(23,24)18-7-5-15(6-8-18)19-12-21-20(25-13-26-21)11-16(19)9-14-3-2-4-17(22)10-14/h2-8,10-12H,9,13H2,1H3
InChIKeyHOCIPMUGIXFPGR-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.73
Rot. Bonds4

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

5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 11246599) has the molecular formula C21H17ClO4S and a molecular weight of 400.88 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID11246599
Molecular FormulaC21H17ClO4S
Molecular Weight400.88 g/mol
Exact Mass400.05
IUPAC Name5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccc(Cl)c2)OCO3)cc1
InChIInChI=1S/C21H17ClO4S/c1-27(23,24)18-7-5-15(6-8-18)19-12-21-20(25-13-26-21)11-16(19)9-14-3-2-4-17(22)10-14/h2-8,10-12H,9,13H2,1H3
InChIKeyHOCIPMUGIXFPGR-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 11246599) is 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cccc(Cl)c2)OCO3)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is HOCIPMUGIXFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO4S/c1-27(23,24)18-7-5-15(6-8-18)19-12-21-20(25-13-26-21)11-16(19)9-14-3-2-4-17(22)10-14/h2-8,10-12H,9,13H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 400.88 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 11246599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).