(4-methylmorpholin-4-ium-4-yl)methanesulfonate

C6H13NO4S — CID 10104118

IUPAC(4-methylmorpholin-4-ium-4-yl)methanesulfonate
SMILESC[N+]1(CS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C6H13NO4S/c1-7(6-12(8,9)10)2-4-11-5-3-7/h2-6H2,1H3
InChIKeyUYTBRWIELDTCIT-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.03
Rot. Bonds2

About (4-methylmorpholin-4-ium-4-yl)methanesulfonate

(4-methylmorpholin-4-ium-4-yl)methanesulfonate (PubChem CID 10104118) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is (4-methylmorpholin-4-ium-4-yl)methanesulfonate.

Molecular Properties

Compound Name(4-methylmorpholin-4-ium-4-yl)methanesulfonate
PubChem CID10104118
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name(4-methylmorpholin-4-ium-4-yl)methanesulfonate
SMILESC[N+]1(CS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C6H13NO4S/c1-7(6-12(8,9)10)2-4-11-5-3-7/h2-6H2,1H3
InChIKeyUYTBRWIELDTCIT-UHFFFAOYSA-N
XLogP-1.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methylmorpholin-4-ium-4-yl)methanesulfonate?
The IUPAC name of (4-methylmorpholin-4-ium-4-yl)methanesulfonate (CID 10104118) is (4-methylmorpholin-4-ium-4-yl)methanesulfonate.
What is the SMILES notation for (4-methylmorpholin-4-ium-4-yl)methanesulfonate?
The canonical SMILES for (4-methylmorpholin-4-ium-4-yl)methanesulfonate is C[N+]1(CS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of (4-methylmorpholin-4-ium-4-yl)methanesulfonate?
The InChIKey is UYTBRWIELDTCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-7(6-12(8,9)10)2-4-11-5-3-7/h2-6H2,1H3.
What are the key properties of (4-methylmorpholin-4-ium-4-yl)methanesulfonate?
(4-methylmorpholin-4-ium-4-yl)methanesulfonate has a molecular weight of 195.24 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylmorpholin-4-ium-4-yl)methanesulfonate is sourced from PubChem (CID 10104118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).