hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one

C5H11NO5S — CID 121363143

IUPAChydrogen sulfate;1-methylpyrrolidin-1-ium-2-one
SMILESC[NH+]1CCCC1=O.O=S(=O)([O-])O
InChIInChI=1S/C5H9NO.H2O4S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;(H2,1,2,3,4)
InChIKeyIUWNROWEFXANRF-UHFFFAOYSA-N
MW197.21 g/mol
LogP-2.17
Rot. Bonds

About hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one

hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one (PubChem CID 121363143) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Namehydrogen sulfate;1-methylpyrrolidin-1-ium-2-one
PubChem CID121363143
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Namehydrogen sulfate;1-methylpyrrolidin-1-ium-2-one
SMILESC[NH+]1CCCC1=O.O=S(=O)([O-])O
InChIInChI=1S/C5H9NO.H2O4S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;(H2,1,2,3,4)
InChIKeyIUWNROWEFXANRF-UHFFFAOYSA-N
XLogP-2.17
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one (CID 121363143) is hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one is C[NH+]1CCCC1=O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one?
The InChIKey is IUWNROWEFXANRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.H2O4S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one?
hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one has a molecular weight of 197.21 g/mol, XLogP of -2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 121363143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).