1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene

C22H20F2O4S — CID 10295501

IUPAC1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1cc(Cc2cc(F)cc(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C22H20F2O4S/c1-27-21-11-16(8-14-9-17(23)12-18(24)10-14)20(13-22(21)28-2)15-4-6-19(7-5-15)29(3,25)26/h4-7,9-13H,8H2,1-3H3
InChIKeyWLGBEOXJQPTGPA-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.64
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene

1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10295501) has the molecular formula C22H20F2O4S and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
PubChem CID10295501
Molecular FormulaC22H20F2O4S
Molecular Weight418.46 g/mol
Exact Mass418.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1cc(Cc2cc(F)cc(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C22H20F2O4S/c1-27-21-11-16(8-14-9-17(23)12-18(24)10-14)20(13-22(21)28-2)15-4-6-19(7-5-15)29(3,25)26/h4-7,9-13H,8H2,1-3H3
InChIKeyWLGBEOXJQPTGPA-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene (CID 10295501) is 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene is COc1cc(Cc2cc(F)cc(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is WLGBEOXJQPTGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O4S/c1-27-21-11-16(8-14-9-17(23)12-18(24)10-14)20(13-22(21)28-2)15-4-6-19(7-5-15)29(3,25)26/h4-7,9-13H,8H2,1-3H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene?
1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 418.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).