4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one

C7H5F9O3S — CID 167685766

IUPAC4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one
SMILESO=C(CC(F)(F)F)CS(=O)(=O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F9O3S/c8-4(9)6(13,14)7(15,16)20(18,19)2-3(17)1-5(10,11)12/h4H,1-2H2
InChIKeyRXOPWJZDHMKLEN-UHFFFAOYSA-N
MW340.16 g/mol
LogP2.42
Rot. Bonds6

About 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one

4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one (PubChem CID 167685766) has the molecular formula C7H5F9O3S and a molecular weight of 340.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one
PubChem CID167685766
Molecular FormulaC7H5F9O3S
Molecular Weight340.16 g/mol
Exact Mass339.98
IUPAC Name4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one
SMILESO=C(CC(F)(F)F)CS(=O)(=O)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H5F9O3S/c8-4(9)6(13,14)7(15,16)20(18,19)2-3(17)1-5(10,11)12/h4H,1-2H2
InChIKeyRXOPWJZDHMKLEN-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
CID 162553244
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
N,1,1,2,2,3,3-heptafluoropropane-1-sulfonamide
CID 90745791
1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9-hexadecafluorononan-5-one
CID 87966898
1,2,2,3,3,4,4-heptafluorobutane-1-sulfonyl fluoride
CID 58741044
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 173464040
1,1,1-trifluoro-6-methylheptan-3-one
CID 62620055
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 139595509
methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
CID 53386603
1-(dimethylamino)-4,4,4-trifluorobutan-2-one
CID 22002035

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one (CID 167685766) is 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one is O=C(CC(F)(F)F)CS(=O)(=O)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one?
The InChIKey is RXOPWJZDHMKLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O3S/c8-4(9)6(13,14)7(15,16)20(18,19)2-3(17)1-5(10,11)12/h4H,1-2H2.
What are the key properties of 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one?
4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one has a molecular weight of 340.16 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one is sourced from PubChem (CID 167685766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).