(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid

C12H12FNO6S — CID 91416847

IUPAC(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2F)CN1C(=O)O
InChIInChI=1S/C12H12FNO6S/c13-8-3-1-2-4-10(8)21(19,20)7-5-9(11(15)16)14(6-7)12(17)18/h1-4,7,9H,5-6H2,(H,15,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyRRHQQFVRCHSZEZ-APPZFPTMSA-N
MW317.29 g/mol
LogP0.80
Rot. Bonds3

About (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 91416847) has the molecular formula C12H12FNO6S and a molecular weight of 317.29 g/mol. Its IUPAC name is (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
PubChem CID91416847
Molecular FormulaC12H12FNO6S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2F)CN1C(=O)O
InChIInChI=1S/C12H12FNO6S/c13-8-3-1-2-4-10(8)21(19,20)7-5-9(11(15)16)14(6-7)12(17)18/h1-4,7,9H,5-6H2,(H,15,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyRRHQQFVRCHSZEZ-APPZFPTMSA-N
XLogP0.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid (CID 91416847) is (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is RRHQQFVRCHSZEZ-APPZFPTMSA-N. The full InChI is InChI=1S/C12H12FNO6S/c13-8-3-1-2-4-10(8)21(19,20)7-5-9(11(15)16)14(6-7)12(17)18/h1-4,7,9H,5-6H2,(H,15,16)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91416847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).