ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium

C9H23NO4S — CID 159538998

IUPACethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium
SMILESCC1CC[NH2+]C1.CCS(=O)(=O)[O-].COC
InChIInChI=1S/C5H11N.C2H6O3S.C2H6O/c1-5-2-3-6-4-5;1-2-6(3,4)5;1-3-2/h5-6H,2-4H2,1H3;2H2,1H3,(H,3,4,5);1-2H3
InChIKeyMDYNELTZUUKTCN-UHFFFAOYSA-N
MW241.35 g/mol
LogP-0.60
Rot. Bonds1

About ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium

ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium (PubChem CID 159538998) has the molecular formula C9H23NO4S and a molecular weight of 241.35 g/mol. Its IUPAC name is ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium.

Molecular Properties

Compound Nameethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium
PubChem CID159538998
Molecular FormulaC9H23NO4S
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Nameethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium
SMILESCC1CC[NH2+]C1.CCS(=O)(=O)[O-].COC
InChIInChI=1S/C5H11N.C2H6O3S.C2H6O/c1-5-2-3-6-4-5;1-2-6(3,4)5;1-3-2/h5-6H,2-4H2,1H3;2H2,1H3,(H,3,4,5);1-2H3
InChIKeyMDYNELTZUUKTCN-UHFFFAOYSA-N
XLogP-0.60
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium?
The IUPAC name of ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium (CID 159538998) is ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium.
What is the SMILES notation for ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium?
The canonical SMILES for ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium is CC1CC[NH2+]C1.CCS(=O)(=O)[O-].COC.
What is the InChIKey of ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium?
The InChIKey is MDYNELTZUUKTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C2H6O3S.C2H6O/c1-5-2-3-6-4-5;1-2-6(3,4)5;1-3-2/h5-6H,2-4H2,1H3;2H2,1H3,(H,3,4,5);1-2H3.
What are the key properties of ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium?
ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium has a molecular weight of 241.35 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;methoxymethane;3-methylpyrrolidin-1-ium is sourced from PubChem (CID 159538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).