(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid

C12H13NO6S — CID 91572631

IUPAC(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)O
InChIInChI=1S/C12H13NO6S/c14-11(15)10-6-9(7-13(10)12(16)17)20(18,19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyKIYZWROXVWMVNE-ZJUUUORDSA-N
MW299.30 g/mol
LogP0.67
Rot. Bonds3

About (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 91572631) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID91572631
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)O
InChIInChI=1S/C12H13NO6S/c14-11(15)10-6-9(7-13(10)12(16)17)20(18,19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyKIYZWROXVWMVNE-ZJUUUORDSA-N
XLogP0.67
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid (CID 91572631) is (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is KIYZWROXVWMVNE-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO6S/c14-11(15)10-6-9(7-13(10)12(16)17)20(18,19)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91572631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).