2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate

C9H16NO6S- — CID 153475389

IUPAC2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate
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)/p-1
InChIKeyMGCBCRIYQZIQEY-UHFFFAOYSA-M
MW266.29 g/mol
LogP-1.20
Rot. Bonds5

About 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate

2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475389) has the molecular formula C9H16NO6S- and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475389
Molecular FormulaC9H16NO6S-
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate
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)/p-1
InChIKeyMGCBCRIYQZIQEY-UHFFFAOYSA-M
XLogP-1.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonate?
The IUPAC name of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate (CID 153475389) is 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate is CC(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-].
What is the InChIKey of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is MGCBCRIYQZIQEY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate?
2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 266.29 g/mol, XLogP of -1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).