3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C11H11NO4S — CID 168709745

IUPAC3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(O)c1N1CC(S)CC1=O
InChIInChI=1S/C11H11NO4S/c13-8-3-1-2-7(11(15)16)10(8)12-5-6(17)4-9(12)14/h1-3,6,13,17H,4-5H2,(H,15,16)
InChIKeyWDRVPNGCLYWJIQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.13
Rot. Bonds2

About 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168709745) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168709745
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(O)c1N1CC(S)CC1=O
InChIInChI=1S/C11H11NO4S/c13-8-3-1-2-7(11(15)16)10(8)12-5-6(17)4-9(12)14/h1-3,6,13,17H,4-5H2,(H,15,16)
InChIKeyWDRVPNGCLYWJIQ-UHFFFAOYSA-N
XLogP1.13
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168709745) is 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is O=C(O)c1cccc(O)c1N1CC(S)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is WDRVPNGCLYWJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-8-3-1-2-7(11(15)16)10(8)12-5-6(17)4-9(12)14/h1-3,6,13,17H,4-5H2,(H,15,16).
What are the key properties of 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168709745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).