6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine

C21H16F2O4S — CID 10597216

IUPAC6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H16F2O4S/c1-28(24,25)15-5-2-13(3-6-15)16-11-18(22)19(23)12-17(16)14-4-7-20-21(10-14)27-9-8-26-20/h2-7,10-12H,8-9H2,1H3
InChIKeyDLEXWYPUXDTMQV-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.47
Rot. Bonds3

About 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine

6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 10597216) has the molecular formula C21H16F2O4S and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID10597216
Molecular FormulaC21H16F2O4S
Molecular Weight402.42 g/mol
Exact Mass402.07
IUPAC Name6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H16F2O4S/c1-28(24,25)15-5-2-13(3-6-15)16-11-18(22)19(23)12-17(16)14-4-7-20-21(10-14)27-9-8-26-20/h2-7,10-12H,8-9H2,1H3
InChIKeyDLEXWYPUXDTMQV-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine (CID 10597216) is 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DLEXWYPUXDTMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O4S/c1-28(24,25)15-5-2-13(3-6-15)16-11-18(22)19(23)12-17(16)14-4-7-20-21(10-14)27-9-8-26-20/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 402.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 10597216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).