1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

C14H11ClF7NO3S — CID 90587751

IUPAC1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11ClF7NO3S/c15-8-1-3-9(4-2-8)27(25,26)10-5-6-23(7-10)11(24)12(16,17)13(18,19)14(20,21)22/h1-4,10H,5-7H2
InChIKeyYAHWSMLOASIOCE-UHFFFAOYSA-N
MW441.75 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 90587751) has the molecular formula C14H11ClF7NO3S and a molecular weight of 441.75 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID90587751
Molecular FormulaC14H11ClF7NO3S
Molecular Weight441.75 g/mol
Exact Mass441.00
IUPAC Name1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11ClF7NO3S/c15-8-1-3-9(4-2-8)27(25,26)10-5-6-23(7-10)11(24)12(16,17)13(18,19)14(20,21)22/h1-4,10H,5-7H2
InChIKeyYAHWSMLOASIOCE-UHFFFAOYSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 90587751) is 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is YAHWSMLOASIOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF7NO3S/c15-8-1-3-9(4-2-8)27(25,26)10-5-6-23(7-10)11(24)12(16,17)13(18,19)14(20,21)22/h1-4,10H,5-7H2.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 441.75 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 90587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).