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

C11H5F11O4S2 — CID 59584288

IUPAC1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(CC(F)(F)F)C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H5F11O4S2/c12-4-3(5(13)7(15)8(16)6(4)14)9(27(23,24)1-10(17,18)19)28(25,26)2-11(20,21)22/h9H,1-2H2
InChIKeyOOTQNBVJERQULL-UHFFFAOYSA-N
MW474.27 g/mol
LogP3.33
Rot. Bonds5

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

1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 59584288) has the molecular formula C11H5F11O4S2 and a molecular weight of 474.27 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID59584288
Molecular FormulaC11H5F11O4S2
Molecular Weight474.27 g/mol
Exact Mass473.95
IUPAC Name1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(CC(F)(F)F)C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H5F11O4S2/c12-4-3(5(13)7(15)8(16)6(4)14)9(27(23,24)1-10(17,18)19)28(25,26)2-11(20,21)22/h9H,1-2H2
InChIKeyOOTQNBVJERQULL-UHFFFAOYSA-N
XLogP3.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (CID 59584288) is 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene is O=S(=O)(CC(F)(F)F)C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is OOTQNBVJERQULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F11O4S2/c12-4-3(5(13)7(15)8(16)6(4)14)9(27(23,24)1-10(17,18)19)28(25,26)2-11(20,21)22/h9H,1-2H2.
What are the key properties of 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene?
1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 474.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 59584288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).