(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde

C13H14F3NO3S — CID 20794046

IUPAC(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
SMILESC[C@@]1(C=O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c1-12(9-18)6-3-7-17(12)21(19,20)11-5-2-4-10(8-11)13(14,15)16/h2,4-5,8-9H,3,6-7H2,1H3/t12-/m0/s1
InChIKeyJLGYXTFEIBLDIS-LBPRGKRZSA-N
MW321.32 g/mol
LogP2.45
Rot. Bonds3

About (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde

(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 20794046) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
PubChem CID20794046
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
SMILESC[C@@]1(C=O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3S/c1-12(9-18)6-3-7-17(12)21(19,20)11-5-2-4-10(8-11)13(14,15)16/h2,4-5,8-9H,3,6-7H2,1H3/t12-/m0/s1
InChIKeyJLGYXTFEIBLDIS-LBPRGKRZSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde (CID 20794046) is (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde is C[C@@]1(C=O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is JLGYXTFEIBLDIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-12(9-18)6-3-7-17(12)21(19,20)11-5-2-4-10(8-11)13(14,15)16/h2,4-5,8-9H,3,6-7H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde?
(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 321.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 20794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).