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

C12H11ClFNO4S — CID 66772453

IUPAC(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)O
InChIInChI=1S/C12H11ClFNO4S/c13-8-3-6(14)1-2-10(8)20-7-4-9(11(16)17)15(5-7)12(18)19/h1-3,7,9H,4-5H2,(H,16,17)(H,18,19)/t7-,9+/m1/s1
InChIKeyRBZHCXSMXWYRBV-APPZFPTMSA-N
MW319.74 g/mol
LogP2.78
Rot. Bonds3

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

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 66772453) has the molecular formula C12H11ClFNO4S and a molecular weight of 319.74 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid
PubChem CID66772453
Molecular FormulaC12H11ClFNO4S
Molecular Weight319.74 g/mol
Exact Mass319.01
IUPAC Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)O
InChIInChI=1S/C12H11ClFNO4S/c13-8-3-6(14)1-2-10(8)20-7-4-9(11(16)17)15(5-7)12(18)19/h1-3,7,9H,4-5H2,(H,16,17)(H,18,19)/t7-,9+/m1/s1
InChIKeyRBZHCXSMXWYRBV-APPZFPTMSA-N
XLogP2.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid (CID 66772453) is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](Sc2ccc(F)cc2Cl)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is RBZHCXSMXWYRBV-APPZFPTMSA-N. The full InChI is InChI=1S/C12H11ClFNO4S/c13-8-3-6(14)1-2-10(8)20-7-4-9(11(16)17)15(5-7)12(18)19/h1-3,7,9H,4-5H2,(H,16,17)(H,18,19)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 319.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 66772453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).