3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate

C8H17NO4S — CID 4114056

IUPAC3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate
SMILESC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3
InChIKeyOUBXNWVHYCHHDP-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.60
Rot. Bonds4

About 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate

3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate (PubChem CID 4114056) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate
PubChem CID4114056
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate
SMILESC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3
InChIKeyOUBXNWVHYCHHDP-UHFFFAOYSA-N
XLogP-0.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.60
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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Related Compounds

Mops
CID 70807
4-Morpholineethanesulfonic acid
CID 78165
4-Morpholinepropanesulfonic acid, sodium salt (1:1)
CID 3859613
4-Morpholineethanesulfonic acid, sodium salt (1:1)
CID 23673676
2-(N-Morpholino)ethanesulfonic acid hydrate
CID 16218417
4-Morpholinobutane-1-sulfonic acid
CID 3674064
4-Morpholineethanesulfonic acid, potassium salt (1:1)
CID 23702142
4-(2-Methylsulfonylethyl)morpholine
CID 22278680
4-(Ethylsulfonyl)morpholine
CID 4071453
3-(Morpholin-4-yl)propane-1-sulfonyl chloride hydrochloride
CID 22007742
4-(2-Methoxyethanesulfonyl)morpholine
CID 61694271
2-Morpholinopropanesulfonic acid
CID 296496

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate (CID 4114056) is 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate is C[N+]1(CCCS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate?
The InChIKey is OUBXNWVHYCHHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3.
What are the key properties of 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate?
3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate has a molecular weight of 223.29 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate is sourced from PubChem (CID 4114056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).