1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane

C9H10F9O6S3- — CID 59584253

IUPAC1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
SMILESCS(=O)(=O)[C-](S(=O)(=O)CCC(F)(F)F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F9O6S3/c1-25(19,20)6(26(21,22)3-2-7(10,11)12)27(23,24)5(9(16,17)18)4-8(13,14)15/h5H,2-4H2,1H3/q-1
InChIKeyOAUQWQMPOWLHSI-UHFFFAOYSA-N
MW481.36 g/mol
LogP2.14
Rot. Bonds7

About 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane

1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane (PubChem CID 59584253) has the molecular formula C9H10F9O6S3- and a molecular weight of 481.36 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
PubChem CID59584253
Molecular FormulaC9H10F9O6S3-
Molecular Weight481.36 g/mol
Exact Mass480.95
IUPAC Name1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
SMILESCS(=O)(=O)[C-](S(=O)(=O)CCC(F)(F)F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F9O6S3/c1-25(19,20)6(26(21,22)3-2-7(10,11)12)27(23,24)5(9(16,17)18)4-8(13,14)15/h5H,2-4H2,1H3/q-1
InChIKeyOAUQWQMPOWLHSI-UHFFFAOYSA-N
XLogP2.14
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 52.14
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 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane (CID 59584253) is 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane is CS(=O)(=O)[C-](S(=O)(=O)CCC(F)(F)F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The InChIKey is OAUQWQMPOWLHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9O6S3/c1-25(19,20)6(26(21,22)3-2-7(10,11)12)27(23,24)5(9(16,17)18)4-8(13,14)15/h5H,2-4H2,1H3/q-1.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane has a molecular weight of 481.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-[methylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane is sourced from PubChem (CID 59584253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).