3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine

C13H16F3NO4S2 — CID 90587073

IUPAC3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO4S2/c1-22(18,19)12-5-6-17(8-12)23(20,21)9-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyJWTXWQVURPOLAA-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.65
Rot. Bonds4

About 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine

3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine (PubChem CID 90587073) has the molecular formula C13H16F3NO4S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
PubChem CID90587073
Molecular FormulaC13H16F3NO4S2
Molecular Weight371.40 g/mol
Exact Mass371.05
IUPAC Name3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3NO4S2/c1-22(18,19)12-5-6-17(8-12)23(20,21)9-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyJWTXWQVURPOLAA-UHFFFAOYSA-N
XLogP1.65
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The IUPAC name of 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine (CID 90587073) is 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine.
What is the SMILES notation for 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The canonical SMILES for 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine is CS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
The InChIKey is JWTXWQVURPOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S2/c1-22(18,19)12-5-6-17(8-12)23(20,21)9-10-3-2-4-11(7-10)13(14,15)16/h2-4,7,12H,5-6,8-9H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine?
3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine has a molecular weight of 371.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrrolidine is sourced from PubChem (CID 90587073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).