1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene

C7Cl2F6S — CID 118807826

IUPAC1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene
SMILESFc1c(F)c(Cl)c(SC(F)(F)F)c(Cl)c1F
InChIInChI=1S/C7Cl2F6S/c8-1-3(10)5(12)4(11)2(9)6(1)16-7(13,14)15
InChIKeyNUEFFXYSCWXISU-UHFFFAOYSA-N
MW301.04 g/mol
LogP5.02
Rot. Bonds1

About 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene

1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene (PubChem CID 118807826) has the molecular formula C7Cl2F6S and a molecular weight of 301.04 g/mol. Its IUPAC name is 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene
PubChem CID118807826
Molecular FormulaC7Cl2F6S
Molecular Weight301.04 g/mol
Exact Mass299.90
IUPAC Name1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene
SMILESFc1c(F)c(Cl)c(SC(F)(F)F)c(Cl)c1F
InChIInChI=1S/C7Cl2F6S/c8-1-3(10)5(12)4(11)2(9)6(1)16-7(13,14)15
InChIKeyNUEFFXYSCWXISU-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.04
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene (CID 118807826) is 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene is Fc1c(F)c(Cl)c(SC(F)(F)F)c(Cl)c1F.
What is the InChIKey of 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene?
The InChIKey is NUEFFXYSCWXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Cl2F6S/c8-1-3(10)5(12)4(11)2(9)6(1)16-7(13,14)15.
What are the key properties of 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene?
1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene has a molecular weight of 301.04 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).