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

C9H20NO4S+ — CID 59019060

IUPAC4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
SMILESC[N+]1(CCCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C9H19NO4S/c1-10(5-7-14-8-6-10)4-2-3-9-15(11,12)13/h2-9H2,1H3/p+1
InChIKeyKQRZVPXIVSJVIC-UHFFFAOYSA-O
MW238.33 g/mol
LogP0.13
Rot. Bonds5

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

4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid (PubChem CID 59019060) has the molecular formula C9H20NO4S+ and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
PubChem CID59019060
Molecular FormulaC9H20NO4S+
Molecular Weight238.33 g/mol
Exact Mass238.11
IUPAC Name4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid
SMILESC[N+]1(CCCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C9H19NO4S/c1-10(5-7-14-8-6-10)4-2-3-9-15(11,12)13/h2-9H2,1H3/p+1
InChIKeyKQRZVPXIVSJVIC-UHFFFAOYSA-O
XLogP0.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.13
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-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid (CID 59019060) is 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid is C[N+]1(CCCCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
The InChIKey is KQRZVPXIVSJVIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO4S/c1-10(5-7-14-8-6-10)4-2-3-9-15(11,12)13/h2-9H2,1H3/p+1.
What are the key properties of 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid?
4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid has a molecular weight of 238.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylmorpholin-4-ium-4-yl)butane-1-sulfonic acid is sourced from PubChem (CID 59019060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).