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

C10H11NO5S2 — CID 168709844

IUPAC4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
SMILESO=C1CC(S)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H11NO5S2/c12-9-2-1-7(18(14,15)16)4-8(9)11-5-6(17)3-10(11)13/h1-2,4,6,12,17H,3,5H2,(H,14,15,16)
InChIKeySAUVPQDWDOONFY-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.67
Rot. Bonds2

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

4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168709844) has the molecular formula C10H11NO5S2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168709844
Molecular FormulaC10H11NO5S2
Molecular Weight289.33 g/mol
Exact Mass289.01
IUPAC Name4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
SMILESO=C1CC(S)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H11NO5S2/c12-9-2-1-7(18(14,15)16)4-8(9)11-5-6(17)3-10(11)13/h1-2,4,6,12,17H,3,5H2,(H,14,15,16)
InChIKeySAUVPQDWDOONFY-UHFFFAOYSA-N
XLogP0.67
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
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
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid (CID 168709844) is 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid is O=C1CC(S)CN1c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is SAUVPQDWDOONFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S2/c12-9-2-1-7(18(14,15)16)4-8(9)11-5-6(17)3-10(11)13/h1-2,4,6,12,17H,3,5H2,(H,14,15,16).
What are the key properties of 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid?
4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 289.33 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168709844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).