3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid

C10H19NO6S — CID 129040779

IUPAC3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-2-10(12)17-9(8-18(13,14)15)7-11-3-5-16-6-4-11/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyNBAZXNDIBVENBQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.47
Rot. Bonds6

About 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid

3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid (PubChem CID 129040779) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid
PubChem CID129040779
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-2-10(12)17-9(8-18(13,14)15)7-11-3-5-16-6-4-11/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyNBAZXNDIBVENBQ-UHFFFAOYSA-N
XLogP-0.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid?
The IUPAC name of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid (CID 129040779) is 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid is CCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid?
The InChIKey is NBAZXNDIBVENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-2-10(12)17-9(8-18(13,14)15)7-11-3-5-16-6-4-11/h9H,2-8H2,1H3,(H,13,14,15).
What are the key properties of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid?
3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 129040779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).