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

C21H16F2O4S — CID 10179222

IUPAC5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCO3)cc1
InChIInChI=1S/C21H16F2O4S/c1-28(24,25)18-4-2-14(3-5-18)19-11-21-20(26-12-27-21)9-15(19)6-13-7-16(22)10-17(23)8-13/h2-5,7-11H,6,12H2,1H3
InChIKeyKRYBJPYEJPSZRQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.35
Rot. Bonds4

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

5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 10179222) has the molecular formula C21H16F2O4S and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID10179222
Molecular FormulaC21H16F2O4S
Molecular Weight402.42 g/mol
Exact Mass402.07
IUPAC Name5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCO3)cc1
InChIInChI=1S/C21H16F2O4S/c1-28(24,25)18-4-2-14(3-5-18)19-11-21-20(26-12-27-21)9-15(19)6-13-7-16(22)10-17(23)8-13/h2-5,7-11H,6,12H2,1H3
InChIKeyKRYBJPYEJPSZRQ-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole (CID 10179222) is 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCO3)cc1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is KRYBJPYEJPSZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O4S/c1-28(24,25)18-4-2-14(3-5-18)19-11-21-20(26-12-27-21)9-15(19)6-13-7-16(22)10-17(23)8-13/h2-5,7-11H,6,12H2,1H3.
What are the key properties of 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole?
5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 402.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 10179222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).