7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine

C22H18F2O4S — CID 10201991

IUPAC7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCCO3)cc1
InChIInChI=1S/C22H18F2O4S/c1-29(25,26)19-4-2-15(3-5-19)20-13-22-21(27-6-7-28-22)11-16(20)8-14-9-17(23)12-18(24)10-14/h2-5,9-13H,6-8H2,1H3
InChIKeyZDSMJONZCQGFQM-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.40
Rot. Bonds4

About 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine

7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 10201991) has the molecular formula C22H18F2O4S and a molecular weight of 416.45 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID10201991
Molecular FormulaC22H18F2O4S
Molecular Weight416.45 g/mol
Exact Mass416.09
IUPAC Name7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCCO3)cc1
InChIInChI=1S/C22H18F2O4S/c1-29(25,26)19-4-2-15(3-5-19)20-13-22-21(27-6-7-28-22)11-16(20)8-14-9-17(23)12-18(24)10-14/h2-5,9-13H,6-8H2,1H3
InChIKeyZDSMJONZCQGFQM-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine (CID 10201991) is 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2cc(F)cc(F)c2)OCCO3)cc1.
What is the InChIKey of 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZDSMJONZCQGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O4S/c1-29(25,26)19-4-2-15(3-5-19)20-13-22-21(27-6-7-28-22)11-16(20)8-14-9-17(23)12-18(24)10-14/h2-5,9-13H,6-8H2,1H3.
What are the key properties of 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine?
7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 416.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 10201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).