(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine

C12H14F3NO2S — CID 91141571

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-4-6-10(7-5-9)19(17,18)16-8-2-3-11(16)12(13,14)15/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyJDYJTYGJKKHZPC-NSHDSACASA-N
MW293.31 g/mol
LogP2.71
Rot. Bonds2

About (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine

(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine (PubChem CID 91141571) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine
PubChem CID91141571
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-4-6-10(7-5-9)19(17,18)16-8-2-3-11(16)12(13,14)15/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyJDYJTYGJKKHZPC-NSHDSACASA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine (CID 91141571) is (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine?
The InChIKey is JDYJTYGJKKHZPC-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-9-4-6-10(7-5-9)19(17,18)16-8-2-3-11(16)12(13,14)15/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine?
(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine has a molecular weight of 293.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 91141571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).