(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid

C14H16F3NO7S2 — CID 141328641

IUPAC(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C14H16F3NO7S2/c1-26(21,22)25-8-9-6-10(7-18(9)13(19)20)27(23,24)12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyYMCBYNGHMRJJMK-ZJUUUORDSA-N
MW431.41 g/mol
LogP1.58
Rot. Bonds5

About (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid

(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid (PubChem CID 141328641) has the molecular formula C14H16F3NO7S2 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid
PubChem CID141328641
Molecular FormulaC14H16F3NO7S2
Molecular Weight431.41 g/mol
Exact Mass431.03
IUPAC Name(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C14H16F3NO7S2/c1-26(21,22)25-8-9-6-10(7-18(9)13(19)20)27(23,24)12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyYMCBYNGHMRJJMK-ZJUUUORDSA-N
XLogP1.58
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid (CID 141328641) is (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid is CS(=O)(=O)OC[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is YMCBYNGHMRJJMK-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F3NO7S2/c1-26(21,22)25-8-9-6-10(7-18(9)13(19)20)27(23,24)12-5-3-2-4-11(12)14(15,16)17/h2-5,9-10H,6-8H2,1H3,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid?
(2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(methylsulfonyloxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141328641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).