1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid

C4H9NO5S — CID 57001821

IUPAC1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid
SMILESCNC(=O)C(OC)S(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c1-5-3(6)4(10-2)11(7,8)9/h4H,1-2H3,(H,5,6)(H,7,8,9)
InChIKeyJDQDZIUTVJOTSO-UHFFFAOYSA-N
MW183.18 g/mol
LogP-1.41
Rot. Bonds3

About 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid

1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid (PubChem CID 57001821) has the molecular formula C4H9NO5S and a molecular weight of 183.18 g/mol. Its IUPAC name is 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid
PubChem CID57001821
Molecular FormulaC4H9NO5S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid
SMILESCNC(=O)C(OC)S(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c1-5-3(6)4(10-2)11(7,8)9/h4H,1-2H3,(H,5,6)(H,7,8,9)
InChIKeyJDQDZIUTVJOTSO-UHFFFAOYSA-N
XLogP-1.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid?
The IUPAC name of 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid (CID 57001821) is 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid?
The canonical SMILES for 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid is CNC(=O)C(OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid?
The InChIKey is JDQDZIUTVJOTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5S/c1-5-3(6)4(10-2)11(7,8)9/h4H,1-2H3,(H,5,6)(H,7,8,9).
What are the key properties of 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid?
1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid has a molecular weight of 183.18 g/mol, XLogP of -1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(methylamino)-2-oxoethanesulfonic acid is sourced from PubChem (CID 57001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).