2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate

C8H14NO5S- — CID 140748168

IUPAC2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C8H15NO5S/c1-7(6-15(11,12)13)8(10)9-2-4-14-5-3-9/h7H,2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyXUZCDVROZKTVFA-UHFFFAOYSA-M
MW236.27 g/mol
LogP-0.97
Rot. Bonds3

About 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate

2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate (PubChem CID 140748168) has the molecular formula C8H14NO5S- and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate
PubChem CID140748168
Molecular FormulaC8H14NO5S-
Molecular Weight236.27 g/mol
Exact Mass236.06
IUPAC Name2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C8H15NO5S/c1-7(6-15(11,12)13)8(10)9-2-4-14-5-3-9/h7H,2-6H2,1H3,(H,11,12,13)/p-1
InChIKeyXUZCDVROZKTVFA-UHFFFAOYSA-M
XLogP-0.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate?
The IUPAC name of 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate (CID 140748168) is 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate.
What is the SMILES notation for 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate?
The canonical SMILES for 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate is CC(CS(=O)(=O)[O-])C(=O)N1CCOCC1.
What is the InChIKey of 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate?
The InChIKey is XUZCDVROZKTVFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO5S/c1-7(6-15(11,12)13)8(10)9-2-4-14-5-3-9/h7H,2-6H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate?
2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate has a molecular weight of 236.27 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-morpholin-4-yl-3-oxopropane-1-sulfonate is sourced from PubChem (CID 140748168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).