(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone

C21H14F2O5S — CID 10136650

IUPAC(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cc(F)cc(F)c2)OCO3)cc1
InChIInChI=1S/C21H14F2O5S/c1-29(25,26)16-4-2-12(3-5-16)17-9-19-20(28-11-27-19)10-18(17)21(24)13-6-14(22)8-15(23)7-13/h2-10H,11H2,1H3
InChIKeyNQDGAQUHEDCUGS-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.99
Rot. Bonds4

About (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone

(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone (PubChem CID 10136650) has the molecular formula C21H14F2O5S and a molecular weight of 416.40 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
PubChem CID10136650
Molecular FormulaC21H14F2O5S
Molecular Weight416.40 g/mol
Exact Mass416.05
IUPAC Name(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cc(F)cc(F)c2)OCO3)cc1
InChIInChI=1S/C21H14F2O5S/c1-29(25,26)16-4-2-12(3-5-16)17-9-19-20(28-11-27-19)10-18(17)21(24)13-6-14(22)8-15(23)7-13/h2-10H,11H2,1H3
InChIKeyNQDGAQUHEDCUGS-UHFFFAOYSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone (CID 10136650) is (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone is CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cc(F)cc(F)c2)OCO3)cc1.
What is the InChIKey of (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
The InChIKey is NQDGAQUHEDCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2O5S/c1-29(25,26)16-4-2-12(3-5-16)17-9-19-20(28-11-27-19)10-18(17)21(24)13-6-14(22)8-15(23)7-13/h2-10H,11H2,1H3.
What are the key properties of (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone?
(3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone is sourced from PubChem (CID 10136650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).