1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C11H11ClF3NO2S — CID 801312

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCC1
InChIInChI=1S/C11H11ClF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)19(17,18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2
InChIKeyVFLIJKHGAUGQKJ-UHFFFAOYSA-N
MW313.73 g/mol
LogP3.14
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 801312) has the molecular formula C11H11ClF3NO2S and a molecular weight of 313.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID801312
Molecular FormulaC11H11ClF3NO2S
Molecular Weight313.73 g/mol
Exact Mass313.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCC1
InChIInChI=1S/C11H11ClF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)19(17,18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2
InChIKeyVFLIJKHGAUGQKJ-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 801312) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is VFLIJKHGAUGQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)19(17,18)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 313.73 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 801312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).