5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride

C13H13ClF3NO3S — CID 168710911

IUPAC5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
SMILESCC(c1cccc(C(F)(F)F)c1)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H13ClF3NO3S/c1-8(9-3-2-4-10(5-9)13(15,16)17)18-7-11(6-12(18)19)22(14,20)21/h2-5,8,11H,6-7H2,1H3
InChIKeyUNMQKUPIZVXJJS-UHFFFAOYSA-N
MW355.77 g/mol
LogP2.94
Rot. Bonds3

About 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168710911) has the molecular formula C13H13ClF3NO3S and a molecular weight of 355.77 g/mol. Its IUPAC name is 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
PubChem CID168710911
Molecular FormulaC13H13ClF3NO3S
Molecular Weight355.77 g/mol
Exact Mass355.03
IUPAC Name5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
SMILESCC(c1cccc(C(F)(F)F)c1)N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H13ClF3NO3S/c1-8(9-3-2-4-10(5-9)13(15,16)17)18-7-11(6-12(18)19)22(14,20)21/h2-5,8,11H,6-7H2,1H3
InChIKeyUNMQKUPIZVXJJS-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716499
5-oxo-1-(1-thiophen-2-ylethyl)pyrrolidine-3-sulfonyl chloride
CID 168710917
1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710901
1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713228
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712545
1-[(1S)-1-naphthalen-2-ylethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716593
5-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168713164
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride (CID 168710911) is 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride is CC(c1cccc(C(F)(F)F)c1)N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is UNMQKUPIZVXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3S/c1-8(9-3-2-4-10(5-9)13(15,16)17)18-7-11(6-12(18)19)22(14,20)21/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride has a molecular weight of 355.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168710911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).