1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene

C21H18F2O4S — CID 10668927

IUPAC1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H18F2O4S/c1-26-20-9-6-14(10-21(20)27-2)17-12-19(23)18(22)11-16(17)13-4-7-15(8-5-13)28(3,24)25/h4-12H,1-3H3
InChIKeyLTICETBYOXBZNU-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.72
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene

1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10668927) has the molecular formula C21H18F2O4S and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
PubChem CID10668927
Molecular FormulaC21H18F2O4S
Molecular Weight404.43 g/mol
Exact Mass404.09
IUPAC Name1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCOc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H18F2O4S/c1-26-20-9-6-14(10-21(20)27-2)17-12-19(23)18(22)11-16(17)13-4-7-15(8-5-13)28(3,24)25/h4-12H,1-3H3
InChIKeyLTICETBYOXBZNU-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (CID 10668927) is 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is LTICETBYOXBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O4S/c1-26-20-9-6-14(10-21(20)27-2)17-12-19(23)18(22)11-16(17)13-4-7-15(8-5-13)28(3,24)25/h4-12H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 404.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10668927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).