1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene

C11HF15O4S2 — CID 59584279

IUPAC1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11HF15O4S2/c12-2-1(3(13)5(15)6(16)4(2)14)7(31(27,28)10(23,24)8(17,18)19)32(29,30)11(25,26)9(20,21)22/h7H
InChIKeyFBHVHYAIPSTHOY-UHFFFAOYSA-N
MW546.23 g/mol
LogP4.52
Rot. Bonds5

About 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene

1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 59584279) has the molecular formula C11HF15O4S2 and a molecular weight of 546.23 g/mol. Its IUPAC name is 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID59584279
Molecular FormulaC11HF15O4S2
Molecular Weight546.23 g/mol
Exact Mass545.91
IUPAC Name1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11HF15O4S2/c12-2-1(3(13)5(15)6(16)4(2)14)7(31(27,28)10(23,24)8(17,18)19)32(29,30)11(25,26)9(20,21)22/h7H
InChIKeyFBHVHYAIPSTHOY-UHFFFAOYSA-N
XLogP4.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.23
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (CID 59584279) is 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene is O=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is FBHVHYAIPSTHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF15O4S2/c12-2-1(3(13)5(15)6(16)4(2)14)7(31(27,28)10(23,24)8(17,18)19)32(29,30)11(25,26)9(20,21)22/h7H.
What are the key properties of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 546.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 59584279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).