2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

C12H23NO7S — CID 129040801

IUPAC2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCOCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17)
InChIKeyJVCNTUAYPLRDCL-UHFFFAOYSA-N
MW325.38 g/mol
LogP-0.46
Rot. Bonds9

About 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid

2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040801) has the molecular formula C12H23NO7S and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040801
Molecular FormulaC12H23NO7S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Name2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCOCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17)
InChIKeyJVCNTUAYPLRDCL-UHFFFAOYSA-N
XLogP-0.46
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791
2-benzoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040781
2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040795
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040819
2-(2-methoxyethoxymethoxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475375
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) butanoate
CID 58855461
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
CID 153475401
3-morpholin-4-yl-2-prop-2-enoyloxypropane-1-sulfonate
CID 153475395
ethane;1-methoxybutane;4-(2-methylpropyl)morpholine
CID 163400303

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040801) is 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is COCCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is JVCNTUAYPLRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7S/c1-18-6-2-3-12(14)20-11(10-21(15,16)17)9-13-4-7-19-8-5-13/h11H,2-10H2,1H3,(H,15,16,17).
What are the key properties of 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid?
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 325.38 g/mol, XLogP of -0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).