3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid

C10H10ClNO5S — CID 168689088

IUPAC3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
SMILESO=C1CC(Cl)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H10ClNO5S/c11-6-3-10(14)12(5-6)8-4-7(18(15,16)17)1-2-9(8)13/h1-2,4,6,13H,3,5H2,(H,15,16,17)
InChIKeyGPJMKJUJSYHVAC-UHFFFAOYSA-N
MW291.71 g/mol
LogP0.98
Rot. Bonds2

About 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid

3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid (PubChem CID 168689088) has the molecular formula C10H10ClNO5S and a molecular weight of 291.71 g/mol. Its IUPAC name is 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
PubChem CID168689088
Molecular FormulaC10H10ClNO5S
Molecular Weight291.71 g/mol
Exact Mass291.00
IUPAC Name3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
SMILESO=C1CC(Cl)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H10ClNO5S/c11-6-3-10(14)12(5-6)8-4-7(18(15,16)17)1-2-9(8)13/h1-2,4,6,13H,3,5H2,(H,15,16,17)
InChIKeyGPJMKJUJSYHVAC-UHFFFAOYSA-N
XLogP0.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
CID 168709844
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689165
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid (CID 168689088) is 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid is O=C1CC(Cl)CN1c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid?
The InChIKey is GPJMKJUJSYHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5S/c11-6-3-10(14)12(5-6)8-4-7(18(15,16)17)1-2-9(8)13/h1-2,4,6,13H,3,5H2,(H,15,16,17).
What are the key properties of 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid?
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid has a molecular weight of 291.71 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 168689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).