methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate

C5H12N2O4S — CID 174800016

IUPACmethyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate
SMILESCOS(=O)(=O)C(C(N)=O)N(C)C
InChIInChI=1S/C5H12N2O4S/c1-7(2)5(4(6)8)12(9,10)11-3/h5H,1-3H3,(H2,6,8)
InChIKeyTURLQJODDHBESD-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.66
Rot. Bonds4

About methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate

methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate (PubChem CID 174800016) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate.

Molecular Properties

Compound Namemethyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate
PubChem CID174800016
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Namemethyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate
SMILESCOS(=O)(=O)C(C(N)=O)N(C)C
InChIInChI=1S/C5H12N2O4S/c1-7(2)5(4(6)8)12(9,10)11-3/h5H,1-3H3,(H2,6,8)
InChIKeyTURLQJODDHBESD-UHFFFAOYSA-N
XLogP-1.66
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-1-(dimethylamino)-2-oxoethanesulfonate?
The IUPAC name of methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate (CID 174800016) is methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate.
What is the SMILES notation for methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate?
The canonical SMILES for methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate is COS(=O)(=O)C(C(N)=O)N(C)C.
What is the InChIKey of methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate?
The InChIKey is TURLQJODDHBESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S/c1-7(2)5(4(6)8)12(9,10)11-3/h5H,1-3H3,(H2,6,8).
What are the key properties of methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate?
methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate has a molecular weight of 196.23 g/mol, XLogP of -1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-(dimethylamino)-2-oxoethanesulfonate is sourced from PubChem (CID 174800016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).