1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid

C13H19NO5S — CID 175784876

IUPAC1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
SMILESCC(O)N1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7-4-2-3-6(7)9/h2-5H,1H3,(H,8,9,10);5,8H,2-4H2,1H3
InChIKeyVEUGHPAHLPXQFY-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.19
Rot. Bonds2

About 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid

1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid (PubChem CID 175784876) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
PubChem CID175784876
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
SMILESCC(O)N1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7-4-2-3-6(7)9/h2-5H,1H3,(H,8,9,10);5,8H,2-4H2,1H3
InChIKeyVEUGHPAHLPXQFY-UHFFFAOYSA-N
XLogP1.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-oxopyrrolidin-1-yl)hexan-2-yl]benzenesulfonic acid
CID 18724688
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one
CID 173108914
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
tert-butyl 3-(4-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)propanoate
CID 15836338

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid (CID 175784876) is 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid is CC(O)N1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is VEUGHPAHLPXQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(8)7-4-2-3-6(7)9/h2-5H,1H3,(H,8,9,10);5,8H,2-4H2,1H3.
What are the key properties of 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid?
1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 301.36 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175784876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).