[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride

C14H18FNO3S2 — CID 168676424

IUPAC[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCCSc1ccccc1
InChIInChI=1S/C14H18FNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2
InChIKeyUYDVZXMHIZERKX-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.32
Rot. Bonds7

About [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676424) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676424
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCCSc1ccccc1
InChIInChI=1S/C14H18FNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2
InChIKeyUYDVZXMHIZERKX-UHFFFAOYSA-N
XLogP2.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673657
4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
CID 168663037
[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676446
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676551
[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674879
[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676444
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677418
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
[1-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676614

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676424) is [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1CCCSc1ccccc1.
What is the InChIKey of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is UYDVZXMHIZERKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c15-21(18,19)11-12-9-14(17)16(10-12)7-4-8-20-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2.
What are the key properties of [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 331.43 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).