5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene

C22H20F2O3S — CID 23451103

IUPAC5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C22H20F2O3S/c1-13-9-16(10-14(2)22(13)27-3)19-12-21(24)20(23)11-18(19)15-5-7-17(8-6-15)28(4,25)26/h5-12H,1-4H3
InChIKeyWQIRLGKBGBFLJX-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.33
Rot. Bonds4

About 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene

5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 23451103) has the molecular formula C22H20F2O3S and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID23451103
Molecular FormulaC22H20F2O3S
Molecular Weight402.46 g/mol
Exact Mass402.11
IUPAC Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C22H20F2O3S/c1-13-9-16(10-14(2)22(13)27-3)19-12-21(24)20(23)11-18(19)15-5-7-17(8-6-15)28(4,25)26/h5-12H,1-4H3
InChIKeyWQIRLGKBGBFLJX-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene (CID 23451103) is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is WQIRLGKBGBFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3S/c1-13-9-16(10-14(2)22(13)27-3)19-12-21(24)20(23)11-18(19)15-5-7-17(8-6-15)28(4,25)26/h5-12H,1-4H3.
What are the key properties of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene?
5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 402.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 23451103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).