1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene

C20H14Cl2F2O3S — CID 10789363

IUPAC1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene
SMILESCOc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H14Cl2F2O3S/c1-27-20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)28(2,25)26/h3-10H,1-2H3
InChIKeyZWAVMLHHOIMTET-UHFFFAOYSA-N
MW443.30 g/mol
LogP6.02
Rot. Bonds4

About 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene

1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene (PubChem CID 10789363) has the molecular formula C20H14Cl2F2O3S and a molecular weight of 443.30 g/mol. Its IUPAC name is 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene
PubChem CID10789363
Molecular FormulaC20H14Cl2F2O3S
Molecular Weight443.30 g/mol
Exact Mass442.00
IUPAC Name1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene
SMILESCOc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H14Cl2F2O3S/c1-27-20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)28(2,25)26/h3-10H,1-2H3
InChIKeyZWAVMLHHOIMTET-UHFFFAOYSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene?
The IUPAC name of 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene (CID 10789363) is 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene.
What is the SMILES notation for 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene?
The canonical SMILES for 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene is COc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene?
The InChIKey is ZWAVMLHHOIMTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2O3S/c1-27-20-16(21)7-12(8-17(20)22)15-10-19(24)18(23)9-14(15)11-3-5-13(6-4-11)28(2,25)26/h3-10H,1-2H3.
What are the key properties of 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene?
1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene has a molecular weight of 443.30 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-2-methoxybenzene is sourced from PubChem (CID 10789363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).