1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane

C7H4F11O6S3- — CID 59409374

IUPAC1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
SMILESO=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F11O6S3/c8-4(9,10)1-25(19,20)3(26(21,22)2-5(11,12)13)27(23,24)7(17,18)6(14,15)16/h1-2H2/q-1
InChIKeyKIHAPVPXSXUFGR-UHFFFAOYSA-N
MW489.28 g/mol
LogP1.96
Rot. Bonds6

About 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane

1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane (PubChem CID 59409374) has the molecular formula C7H4F11O6S3- and a molecular weight of 489.28 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
PubChem CID59409374
Molecular FormulaC7H4F11O6S3-
Molecular Weight489.28 g/mol
Exact Mass488.90
IUPAC Name1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
SMILESO=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F11O6S3/c8-4(9,10)1-25(19,20)3(26(21,22)2-5(11,12)13)27(23,24)7(17,18)6(14,15)16/h1-2H2/q-1
InChIKeyKIHAPVPXSXUFGR-UHFFFAOYSA-N
XLogP1.96
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane?
The IUPAC name of 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane (CID 59409374) is 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane is O=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane?
The InChIKey is KIHAPVPXSXUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F11O6S3/c8-4(9,10)1-25(19,20)3(26(21,22)2-5(11,12)13)27(23,24)7(17,18)6(14,15)16/h1-2H2/q-1.
What are the key properties of 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane?
1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane has a molecular weight of 489.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane is sourced from PubChem (CID 59409374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).