3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate

C10H18NO6S- — CID 153475364

IUPAC3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate
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)/p-1
InChIKeyNBAZXNDIBVENBQ-UHFFFAOYSA-M
MW280.32 g/mol
LogP-0.81
Rot. Bonds6

About 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate

3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate (PubChem CID 153475364) has the molecular formula C10H18NO6S- and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate
PubChem CID153475364
Molecular FormulaC10H18NO6S-
Molecular Weight280.32 g/mol
Exact Mass280.09
IUPAC Name3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate
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)/p-1
InChIKeyNBAZXNDIBVENBQ-UHFFFAOYSA-M
XLogP-0.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.81
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 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate?
The IUPAC name of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate (CID 153475364) is 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate is CCC(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-].
What is the InChIKey of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate?
The InChIKey is NBAZXNDIBVENBQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate?
3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate has a molecular weight of 280.32 g/mol, XLogP of -0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-propanoyloxypropane-1-sulfonate is sourced from PubChem (CID 153475364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).