3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid

C8H17NO4S — CID 118436012

IUPAC3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid
SMILESCC1CN(CCCS(=O)(=O)O)CCO1
InChIInChI=1S/C8H17NO4S/c1-8-7-9(4-5-13-8)3-2-6-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyCNXUKDYAGACXDJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.01
Rot. Bonds4

About 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid

3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid (PubChem CID 118436012) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid
PubChem CID118436012
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid
SMILESCC1CN(CCCS(=O)(=O)O)CCO1
InChIInChI=1S/C8H17NO4S/c1-8-7-9(4-5-13-8)3-2-6-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyCNXUKDYAGACXDJ-UHFFFAOYSA-N
XLogP-0.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butane-1-sulfonic acid
CID 9248889
acetic acid;4-butyl-2-methylmorpholine
CID 175198746
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
CID 167111831
azane;4-dodecyl-2-methylmorpholine;hydrobromide
CID 174921468
azane;4-dodecyl-2-methylmorpholine;fluorophosphonic acid
CID 174921461
2-amino-2-ethyl-5-(2-methylmorpholin-4-yl)pentan-1-ol
CID 106809098
(2S)-2-methyl-4-[2-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]ethyl]morpholine
CID 124625056
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
4-(2-bromoethyl)-2-methylmorpholine;hydrobromide
CID 75481844
N-methyl-3-(2-methylmorpholin-4-yl)propanamide
CID 131041683
ethane;ethene;(2S)-4-(3-methoxypropyl)-2-methylmorpholine
CID 154661350

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid (CID 118436012) is 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid is CC1CN(CCCS(=O)(=O)O)CCO1.
What is the InChIKey of 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid?
The InChIKey is CNXUKDYAGACXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-8-7-9(4-5-13-8)3-2-6-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid?
3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid has a molecular weight of 223.29 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid is sourced from PubChem (CID 118436012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).