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

C22H20F2O5S — CID 23451125

IUPAC5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H20F2O5S/c1-27-20-9-14(10-21(28-2)22(20)29-3)17-12-19(24)18(23)11-16(17)13-5-7-15(8-6-13)30(4,25)26/h5-12H,1-4H3
InChIKeyHKTSWJHBKVVQIC-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.73
Rot. Bonds6

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

5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene (PubChem CID 23451125) has the molecular formula C22H20F2O5S and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene
PubChem CID23451125
Molecular FormulaC22H20F2O5S
Molecular Weight434.46 g/mol
Exact Mass434.10
IUPAC Name5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H20F2O5S/c1-27-20-9-14(10-21(28-2)22(20)29-3)17-12-19(24)18(23)11-16(17)13-5-7-15(8-6-13)30(4,25)26/h5-12H,1-4H3
InChIKeyHKTSWJHBKVVQIC-UHFFFAOYSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene (CID 23451125) is 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene is COc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene?
The InChIKey is HKTSWJHBKVVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O5S/c1-27-20-9-14(10-21(28-2)22(20)29-3)17-12-19(24)18(23)11-16(17)13-5-7-15(8-6-13)30(4,25)26/h5-12H,1-4H3.
What are the key properties of 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene?
5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene has a molecular weight of 434.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 23451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).