1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane

C6H4F9O6S3- — CID 59584394

IUPAC1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane
SMILESO=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F9O6S3/c7-4(8,9)1-22(16,17)3(24(20,21)6(13,14)15)23(18,19)2-5(10,11)12/h1-2H2/q-1
InChIKeyVWRXQISLICDRTA-UHFFFAOYSA-N
MW439.28 g/mol
LogP1.32
Rot. Bonds5

About 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane

1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane (PubChem CID 59584394) has the molecular formula C6H4F9O6S3- and a molecular weight of 439.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane
PubChem CID59584394
Molecular FormulaC6H4F9O6S3-
Molecular Weight439.28 g/mol
Exact Mass438.90
IUPAC Name1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane
SMILESO=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H4F9O6S3/c7-4(8,9)1-22(16,17)3(24(20,21)6(13,14)15)23(18,19)2-5(10,11)12/h1-2H2/q-1
InChIKeyVWRXQISLICDRTA-UHFFFAOYSA-N
XLogP1.32
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane?
The IUPAC name of 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane (CID 59584394) is 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane.
What is the SMILES notation for 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane?
The canonical SMILES for 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane is O=S(=O)(CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane?
The InChIKey is VWRXQISLICDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F9O6S3/c7-4(8,9)1-22(16,17)3(24(20,21)6(13,14)15)23(18,19)2-5(10,11)12/h1-2H2/q-1.
What are the key properties of 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane?
1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane has a molecular weight of 439.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[2,2,2-trifluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylethane is sourced from PubChem (CID 59584394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).