4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid

C11H13NO6S — CID 168663469

IUPAC4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
SMILESO=C1CC(CO)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C11H13NO6S/c13-6-7-3-11(15)12(5-7)9-4-8(19(16,17)18)1-2-10(9)14/h1-2,4,7,13-14H,3,5-6H2,(H,16,17,18)
InChIKeyIKMYNDUQAGQJGN-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.02
Rot. Bonds3

About 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid

4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid (PubChem CID 168663469) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
PubChem CID168663469
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
SMILESO=C1CC(CO)CN1c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C11H13NO6S/c13-6-7-3-11(15)12(5-7)9-4-8(19(16,17)18)1-2-10(9)14/h1-2,4,7,13-14H,3,5-6H2,(H,16,17,18)
InChIKeyIKMYNDUQAGQJGN-UHFFFAOYSA-N
XLogP-0.02
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_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-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
CID 168709844
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
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
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
CID 168662518
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid (CID 168663469) is 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid is O=C1CC(CO)CN1c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The InChIKey is IKMYNDUQAGQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-6-7-3-11(15)12(5-7)9-4-8(19(16,17)18)1-2-10(9)14/h1-2,4,7,13-14H,3,5-6H2,(H,16,17,18).
What are the key properties of 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid has a molecular weight of 287.29 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 168663469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).