1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene

C14H7F7O3S — CID 173335169

IUPAC1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene
SMILESCOc1c(F)c(F)c(-c2ccccc2S(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H7F7O3S/c1-24-13-11(17)9(15)8(10(16)12(13)18)6-4-2-3-5-7(6)25(22,23)14(19,20)21/h2-5H,1H3
InChIKeyIWQAUDKXXWAXAZ-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.21
Rot. Bonds3

About 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene

1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene (PubChem CID 173335169) has the molecular formula C14H7F7O3S and a molecular weight of 388.26 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene
PubChem CID173335169
Molecular FormulaC14H7F7O3S
Molecular Weight388.26 g/mol
Exact Mass388.00
IUPAC Name1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene
SMILESCOc1c(F)c(F)c(-c2ccccc2S(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H7F7O3S/c1-24-13-11(17)9(15)8(10(16)12(13)18)6-4-2-3-5-7(6)25(22,23)14(19,20)21/h2-5H,1H3
InChIKeyIWQAUDKXXWAXAZ-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene (CID 173335169) is 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene is COc1c(F)c(F)c(-c2ccccc2S(=O)(=O)C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene?
The InChIKey is IWQAUDKXXWAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F7O3S/c1-24-13-11(17)9(15)8(10(16)12(13)18)6-4-2-3-5-7(6)25(22,23)14(19,20)21/h2-5H,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene?
1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene has a molecular weight of 388.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methoxy-6-[2-(trifluoromethylsulfonyl)phenyl]benzene is sourced from PubChem (CID 173335169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).