methyl 2-(methylamino)-2-oxoethanesulfonate

C4H9NO4S — CID 57239162

IUPACmethyl 2-(methylamino)-2-oxoethanesulfonate
SMILESCNC(=O)CS(=O)(=O)OC
InChIInChI=1S/C4H9NO4S/c1-5-4(6)3-10(7,8)9-2/h3H2,1-2H3,(H,5,6)
InChIKeyAJZALSIILBDXOJ-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.29
Rot. Bonds3

About methyl 2-(methylamino)-2-oxoethanesulfonate

methyl 2-(methylamino)-2-oxoethanesulfonate (PubChem CID 57239162) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 2-(methylamino)-2-oxoethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-2-oxoethanesulfonate
PubChem CID57239162
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Namemethyl 2-(methylamino)-2-oxoethanesulfonate
SMILESCNC(=O)CS(=O)(=O)OC
InChIInChI=1S/C4H9NO4S/c1-5-4(6)3-10(7,8)9-2/h3H2,1-2H3,(H,5,6)
InChIKeyAJZALSIILBDXOJ-UHFFFAOYSA-N
XLogP-1.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-2-oxoethanesulfonate?
The IUPAC name of methyl 2-(methylamino)-2-oxoethanesulfonate (CID 57239162) is methyl 2-(methylamino)-2-oxoethanesulfonate.
What is the SMILES notation for methyl 2-(methylamino)-2-oxoethanesulfonate?
The canonical SMILES for methyl 2-(methylamino)-2-oxoethanesulfonate is CNC(=O)CS(=O)(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-2-oxoethanesulfonate?
The InChIKey is AJZALSIILBDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-5-4(6)3-10(7,8)9-2/h3H2,1-2H3,(H,5,6).
What are the key properties of methyl 2-(methylamino)-2-oxoethanesulfonate?
methyl 2-(methylamino)-2-oxoethanesulfonate has a molecular weight of 167.19 g/mol, XLogP of -1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-2-oxoethanesulfonate is sourced from PubChem (CID 57239162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).