1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine

C6H8ClF4NO2S — CID 131025559

IUPAC1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESO=S(=O)(CCCl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H8ClF4NO2S/c7-1-2-15(13,14)12-3-5(8,9)6(10,11)4-12/h1-4H2
InChIKeyOYSVCLGUECZABR-UHFFFAOYSA-N
MW269.65 g/mol
LogP1.14
Rot. Bonds3

About 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine

1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine (PubChem CID 131025559) has the molecular formula C6H8ClF4NO2S and a molecular weight of 269.65 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
PubChem CID131025559
Molecular FormulaC6H8ClF4NO2S
Molecular Weight269.65 g/mol
Exact Mass268.99
IUPAC Name1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine
SMILESO=S(=O)(CCCl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H8ClF4NO2S/c7-1-2-15(13,14)12-3-5(8,9)6(10,11)4-12/h1-4H2
InChIKeyOYSVCLGUECZABR-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 51.14
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

1-(3,3,3-Trifluoropropylsulfonyl)pyrrolidine
CID 90460183
3-Chloro-1-(difluoromethylsulfonyl)pyrrolidine
CID 63400741
2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 65756299
3-(Chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
CID 83057944
3-Chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
CID 83060006
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 107651077
1-(2,2-Difluoroethylsulfonyl)pyrrolidine
CID 130620169
1-Chloromethanesulfonyl-3,3,4,4-tetrafluoropyrrolidine
CID 130721638
1-(2,2,2-Trifluoroethylsulfonyl)pyrrolidine
CID 131103092
3-Chloro-4-methyl-1-(2,2,2-trifluoroethanesulfonyl)pyrrolidine
CID 164661001
1-(3-Chloropropylsulfonyl)pyrrolidine
CID 10443145
1-(2-Chloroethylsulfonyl)pyrrolidine
CID 60722867

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine (CID 131025559) is 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine is O=S(=O)(CCCl)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
The InChIKey is OYSVCLGUECZABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF4NO2S/c7-1-2-15(13,14)12-3-5(8,9)6(10,11)4-12/h1-4H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine?
1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine has a molecular weight of 269.65 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3,3,4,4-tetrafluoropyrrolidine is sourced from PubChem (CID 131025559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).