2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one

C13H9F8NO3S — CID 90593088

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
SMILESO=C(N1CC(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F8NO3S/c14-7-1-3-8(4-2-7)26(24,25)9-5-22(6-9)10(23)11(15,16)12(17,18)13(19,20)21/h1-4,9H,5-6H2
InChIKeySAGHZASJVSAAGG-UHFFFAOYSA-N
MW411.27 g/mol
LogP2.64
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one (PubChem CID 90593088) has the molecular formula C13H9F8NO3S and a molecular weight of 411.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
PubChem CID90593088
Molecular FormulaC13H9F8NO3S
Molecular Weight411.27 g/mol
Exact Mass411.02
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
SMILESO=C(N1CC(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F8NO3S/c14-7-1-3-8(4-2-7)26(24,25)9-5-22(6-9)10(23)11(15,16)12(17,18)13(19,20)21/h1-4,9H,5-6H2
InChIKeySAGHZASJVSAAGG-UHFFFAOYSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 52.64
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-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591890
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593118
[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-(furan-3-yl)methanone
CID 71809262
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593100
[(1R)-cyclohex-3-en-1-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 97417335
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one (CID 90593088) is 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one is O=C(N1CC(S(=O)(=O)c2ccc(F)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
The InChIKey is SAGHZASJVSAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F8NO3S/c14-7-1-3-8(4-2-7)26(24,25)9-5-22(6-9)10(23)11(15,16)12(17,18)13(19,20)21/h1-4,9H,5-6H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one has a molecular weight of 411.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one is sourced from PubChem (CID 90593088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).