2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

C9H17NO6S — CID 129040773

IUPAC2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C9H17NO6S/c1-8(11)16-9(7-17(12,13)14)6-10-2-4-15-5-3-10/h9H,2-7H2,1H3,(H,12,13,14)
InChIKeyMGCBCRIYQZIQEY-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.86
Rot. Bonds5

About 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid

2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 129040773) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID129040773
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
SMILESCC(=O)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C9H17NO6S/c1-8(11)16-9(7-17(12,13)14)6-10-2-4-15-5-3-10/h9H,2-7H2,1H3,(H,12,13,14)
InChIKeyMGCBCRIYQZIQEY-UHFFFAOYSA-N
XLogP-0.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.86
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 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid (CID 129040773) is 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is CC(=O)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is MGCBCRIYQZIQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-8(11)16-9(7-17(12,13)14)6-10-2-4-15-5-3-10/h9H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid?
2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 267.30 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 129040773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).