4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid

C10H22NO4S+ — CID 58213448

IUPAC4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
SMILESCC[N+]1(CCCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C10H21NO4S/c1-2-11(6-8-15-9-7-11)5-3-4-10-16(12,13)14/h2-10H2,1H3/p+1
InChIKeyYSAIXFSZZPHSFO-UHFFFAOYSA-O
MW252.36 g/mol
LogP0.52
Rot. Bonds6

About 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid

4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid (PubChem CID 58213448) has the molecular formula C10H22NO4S+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
PubChem CID58213448
Molecular FormulaC10H22NO4S+
Molecular Weight252.36 g/mol
Exact Mass252.13
IUPAC Name4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
SMILESCC[N+]1(CCCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C10H21NO4S/c1-2-11(6-8-15-9-7-11)5-3-4-10-16(12,13)14/h2-10H2,1H3/p+1
InChIKeyYSAIXFSZZPHSFO-UHFFFAOYSA-O
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid (CID 58213448) is 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid is CC[N+]1(CCCCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The InChIKey is YSAIXFSZZPHSFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21NO4S/c1-2-11(6-8-15-9-7-11)5-3-4-10-16(12,13)14/h2-10H2,1H3/p+1.
What are the key properties of 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid has a molecular weight of 252.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylmorpholin-4-ium-4-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58213448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).