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

C21H18F2O2S — CID 10595453

IUPAC1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H18F2O2S/c1-13-4-5-16(10-14(13)2)19-12-21(23)20(22)11-18(19)15-6-8-17(9-7-15)26(3,24)25/h4-12H,1-3H3
InChIKeyXUKVJQAMNLZRMM-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.32
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (PubChem CID 10595453) has the molecular formula C21H18F2O2S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
PubChem CID10595453
Molecular FormulaC21H18F2O2S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H18F2O2S/c1-13-4-5-16(10-14(13)2)19-12-21(23)20(22)11-18(19)15-6-8-17(9-7-15)26(3,24)25/h4-12H,1-3H3
InChIKeyXUKVJQAMNLZRMM-UHFFFAOYSA-N
XLogP5.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene (CID 10595453) is 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is XUKVJQAMNLZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O2S/c1-13-4-5-16(10-14(13)2)19-12-21(23)20(22)11-18(19)15-6-8-17(9-7-15)26(3,24)25/h4-12H,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene?
1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 372.44 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4,5-difluoro-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 10595453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).