2-pyrrolidin-1-ium-1-ylethyl sulfate

C6H13NO4S — CID 169323893

IUPAC2-pyrrolidin-1-ium-1-ylethyl sulfate
SMILESO=S(=O)([O-])OCC[NH+]1CCCC1
InChIInChI=1S/C6H13NO4S/c8-12(9,10)11-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9,10)
InChIKeyLAYDJQKTJMVJBI-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.86
Rot. Bonds4

About 2-pyrrolidin-1-ium-1-ylethyl sulfate

2-pyrrolidin-1-ium-1-ylethyl sulfate (PubChem CID 169323893) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-ylethyl sulfate.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-ylethyl sulfate
PubChem CID169323893
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name2-pyrrolidin-1-ium-1-ylethyl sulfate
SMILESO=S(=O)([O-])OCC[NH+]1CCCC1
InChIInChI=1S/C6H13NO4S/c8-12(9,10)11-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9,10)
InChIKeyLAYDJQKTJMVJBI-UHFFFAOYSA-N
XLogP-1.86
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
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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Related Compounds

2-[bis(2-sulfonatooxyethyl)amino]ethyl sulfate
CID 101494837
1-(2-ethylsulfonylethyl)piperidin-1-ium
CID 7200796
hydron;2-hydroxyethyl sulfate
CID 173263896
1-ethylpiperidin-1-ium;hydrogen sulfate
CID 139910002
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
3-aminopropyl sulfate;hydron
CID 173194212
2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
CID 162508067
lithium 5-hydroxypentyl sulfate
CID 23563916
but-3-ynyl sulfate;hydron
CID 173004629
12-hydroxydodecyl sulfate
CID 167388974
2-[2-hydroxyethyl(methyl)amino]ethyl sulfate
CID 59107411
sodium;butyl sulfate;oxacyclododecane
CID 23670051

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ium-1-ylethyl sulfate?
The IUPAC name of 2-pyrrolidin-1-ium-1-ylethyl sulfate (CID 169323893) is 2-pyrrolidin-1-ium-1-ylethyl sulfate.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-ylethyl sulfate?
The canonical SMILES for 2-pyrrolidin-1-ium-1-ylethyl sulfate is O=S(=O)([O-])OCC[NH+]1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ium-1-ylethyl sulfate?
The InChIKey is LAYDJQKTJMVJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c8-12(9,10)11-6-5-7-3-1-2-4-7/h1-6H2,(H,8,9,10).
What are the key properties of 2-pyrrolidin-1-ium-1-ylethyl sulfate?
2-pyrrolidin-1-ium-1-ylethyl sulfate has a molecular weight of 195.24 g/mol, XLogP of -1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ium-1-ylethyl sulfate is sourced from PubChem (CID 169323893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).