1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine

C5H6ClF4NO2S — CID 130721638

IUPAC1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESO=S(=O)(CCl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H6ClF4NO2S/c6-3-14(12,13)11-1-4(7,8)5(9,10)2-11/h1-3H2
InChIKeyJXPIHZJBUYIQDY-UHFFFAOYSA-N
MW255.62 g/mol
LogP1.10
Rot. Bonds2

About 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine

1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine (PubChem CID 130721638) has the molecular formula C5H6ClF4NO2S and a molecular weight of 255.62 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
PubChem CID130721638
Molecular FormulaC5H6ClF4NO2S
Molecular Weight255.62 g/mol
Exact Mass254.97
IUPAC Name1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESO=S(=O)(CCl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H6ClF4NO2S/c6-3-14(12,13)11-1-4(7,8)5(9,10)2-11/h1-3H2
InChIKeyJXPIHZJBUYIQDY-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoro-1-methylsulfonylpyrrolidine
CID 57578700
1-(Difluoromethylsulfonyl)pyrrolidine
CID 58435998
3-Chloro-1-(difluoromethylsulfonyl)pyrrolidine
CID 63400741
N-butyl-1-chloro-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 63665358
1-(2-Chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
CID 131025559
1-Chloromethanesulfonyl-2-(trifluoromethyl)pyrrolidine
CID 165496338
(3R,4S)-1-chloromethanesulfonyl-3,4-difluoropyrrolidine
CID 165792756
1-(Difluoromethylsulfonyl)pyrrolidine;ethane
CID 176666297

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The IUPAC name of 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine (CID 130721638) is 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The canonical SMILES for 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine is O=S(=O)(CCl)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The InChIKey is JXPIHZJBUYIQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF4NO2S/c6-3-14(12,13)11-1-4(7,8)5(9,10)2-11/h1-3H2.
What are the key properties of 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine has a molecular weight of 255.62 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine is sourced from PubChem (CID 130721638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).