1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene

C16H11ClF6S2 — CID 123409270

IUPAC1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene
SMILESCCc1cccc(-c2cccc(SC(F)(F)F)c2SC(F)(F)F)c1Cl
InChIInChI=1S/C16H11ClF6S2/c1-2-9-5-3-6-10(13(9)17)11-7-4-8-12(24-15(18,19)20)14(11)25-16(21,22)23/h3-8H,2H2,1H3
InChIKeyOFOSAAJNWJSZOQ-UHFFFAOYSA-N
MW416.84 g/mol
LogP7.79
Rot. Bonds4

About 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene

1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene (PubChem CID 123409270) has the molecular formula C16H11ClF6S2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene.

Molecular Properties

Compound Name1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene
PubChem CID123409270
Molecular FormulaC16H11ClF6S2
Molecular Weight416.84 g/mol
Exact Mass415.99
IUPAC Name1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene
SMILESCCc1cccc(-c2cccc(SC(F)(F)F)c2SC(F)(F)F)c1Cl
InChIInChI=1S/C16H11ClF6S2/c1-2-9-5-3-6-10(13(9)17)11-7-4-8-12(24-15(18,19)20)14(11)25-16(21,22)23/h3-8H,2H2,1H3
InChIKeyOFOSAAJNWJSZOQ-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.84
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene?
The IUPAC name of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene (CID 123409270) is 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene.
What is the SMILES notation for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene?
The canonical SMILES for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene is CCc1cccc(-c2cccc(SC(F)(F)F)c2SC(F)(F)F)c1Cl.
What is the InChIKey of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene?
The InChIKey is OFOSAAJNWJSZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6S2/c1-2-9-5-3-6-10(13(9)17)11-7-4-8-12(24-15(18,19)20)14(11)25-16(21,22)23/h3-8H,2H2,1H3.
What are the key properties of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene?
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene has a molecular weight of 416.84 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene is sourced from PubChem (CID 123409270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).