1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene

C14H6F8O3S2 — CID 130316906

IUPAC1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene
SMILESO=S(c1ccc(F)cc1F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H6F8O3S2/c15-7-1-3-11(9(17)5-7)26(23)13(19,20)14(21,22)27(24,25)12-4-2-8(16)6-10(12)18/h1-6H
InChIKeyYIKJRQXFRXOLIF-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.01
Rot. Bonds5

About 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene

1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene (PubChem CID 130316906) has the molecular formula C14H6F8O3S2 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene
PubChem CID130316906
Molecular FormulaC14H6F8O3S2
Molecular Weight438.32 g/mol
Exact Mass437.96
IUPAC Name1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene
SMILESO=S(c1ccc(F)cc1F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H6F8O3S2/c15-7-1-3-11(9(17)5-7)26(23)13(19,20)14(21,22)27(24,25)12-4-2-8(16)6-10(12)18/h1-6H
InChIKeyYIKJRQXFRXOLIF-UHFFFAOYSA-N
XLogP4.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene?
The IUPAC name of 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene (CID 130316906) is 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene is O=S(c1ccc(F)cc1F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene?
The InChIKey is YIKJRQXFRXOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F8O3S2/c15-7-1-3-11(9(17)5-7)26(23)13(19,20)14(21,22)27(24,25)12-4-2-8(16)6-10(12)18/h1-6H.
What are the key properties of 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene?
1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene has a molecular weight of 438.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene is sourced from PubChem (CID 130316906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).