2-[(2-ethoxyacetyl)amino]ethanesulfonic acid

C6H13NO5S — CID 88968468

IUPAC2-[(2-ethoxyacetyl)amino]ethanesulfonic acid
SMILESCCOCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-2-12-5-6(8)7-3-4-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyQBXKXSAGGPSYFE-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.97
Rot. Bonds6

About 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid

2-[(2-ethoxyacetyl)amino]ethanesulfonic acid (PubChem CID 88968468) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-ethoxyacetyl)amino]ethanesulfonic acid
PubChem CID88968468
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name2-[(2-ethoxyacetyl)amino]ethanesulfonic acid
SMILESCCOCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-2-12-5-6(8)7-3-4-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyQBXKXSAGGPSYFE-UHFFFAOYSA-N
XLogP-0.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.97
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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Related Compounds

2-(2-Hydroxyacetamido)ethane-1-sulfonic acid
CID 71337829
1-Methoxy-2-(methylamino)-2-oxoethanesulfonic acid
CID 57001821
3-[2-(2-Acetamidoethoxy)ethoxy]propane-1-sulfonic acid
CID 58570149
2-(2-Acetamidoethoxy)ethanesulfonate
CID 59247715
2-(2-Acetamidoethoxy)ethanesulfonic acid
CID 59247716
4,4-Dioxo-1-oxa-4lambda6,7-dithia-10-azacyclododecan-11-one
CID 60095535
2-Propan-2-ylsulfonylmorpholin-3-one
CID 70183122
1-Methoxy-2-(methylamino)-2-oxoethanesulfonyl chloride
CID 88350221
2-[(2-Aminooxyacetyl)amino]ethanesulfonic acid
CID 88534933
2-[(2-Methoxyacetyl)amino]ethanesulfinate
CID 89323027
4,4-Dioxo-1-oxa-4lambda6,7-dithia-10-azacyclododecan-11-one;methane
CID 161897496
2-[2-(ethylamino)ethoxy]-N-[2-(2-ethylsulfonylethoxy)ethyl]-N-methylacetamide
CID 170042417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid (CID 88968468) is 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid is CCOCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid?
The InChIKey is QBXKXSAGGPSYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-2-12-5-6(8)7-3-4-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid?
2-[(2-ethoxyacetyl)amino]ethanesulfonic acid has a molecular weight of 211.24 g/mol, XLogP of -0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyacetyl)amino]ethanesulfonic acid is sourced from PubChem (CID 88968468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).