2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid

C8H18NO4S+ — CID 91156240

IUPAC2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid
SMILESCC[N+]1(CCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C8H17NO4S/c1-2-9(3-6-13-7-4-9)5-8-14(10,11)12/h2-8H2,1H3/p+1
InChIKeyGQKTVFACSRKPQU-UHFFFAOYSA-O
MW224.30 g/mol
LogP-0.26
Rot. Bonds4

About 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid

2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid (PubChem CID 91156240) has the molecular formula C8H18NO4S+ and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid
PubChem CID91156240
Molecular FormulaC8H18NO4S+
Molecular Weight224.30 g/mol
Exact Mass224.10
IUPAC Name2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid
SMILESCC[N+]1(CCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C8H17NO4S/c1-2-9(3-6-13-7-4-9)5-8-14(10,11)12/h2-8H2,1H3/p+1
InChIKeyGQKTVFACSRKPQU-UHFFFAOYSA-O
XLogP-0.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid (CID 91156240) is 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid is CC[N+]1(CCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid?
The InChIKey is GQKTVFACSRKPQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO4S/c1-2-9(3-6-13-7-4-9)5-8-14(10,11)12/h2-8H2,1H3/p+1.
What are the key properties of 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid?
2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid has a molecular weight of 224.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylmorpholin-4-ium-4-yl)ethanesulfonic acid is sourced from PubChem (CID 91156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).