2-(2-acetamidoethoxy)ethanesulfonic acid

C6H13NO5S — CID 59247716

IUPAC2-(2-acetamidoethoxy)ethanesulfonic acid
SMILESCC(=O)NCCOCCS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-6(8)7-2-3-12-4-5-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyQHFFSHQBXIHUHP-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.97
Rot. Bonds6

About 2-(2-acetamidoethoxy)ethanesulfonic acid

2-(2-acetamidoethoxy)ethanesulfonic acid (PubChem CID 59247716) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(2-acetamidoethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-acetamidoethoxy)ethanesulfonic acid
PubChem CID59247716
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name2-(2-acetamidoethoxy)ethanesulfonic acid
SMILESCC(=O)NCCOCCS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-6(8)7-2-3-12-4-5-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyQHFFSHQBXIHUHP-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-Acetyltaurine
CID 159864
2-(2-Hydroxyacetamido)ethane-1-sulfonic acid
CID 71337829
2-Acetamido-2-hydroxyethanesulfonic acid
CID 58995641
2-(2-Methoxyethylamino)ethanesulfonic acid
CID 132281936
1-Methoxy-2-(methylamino)-2-oxoethanesulfonic acid
CID 57001821
3-[2-(2-Acetamidoethoxy)ethoxy]propane-1-sulfonic acid
CID 58570149
2-Acetamidoethanesulfonic acid;meitnerium
CID 58814078
N-[2-(2-ethenylsulfonylethoxy)ethyl]acetamide
CID 58907722
2-(2-Acetamidoethoxy)ethanesulfonate
CID 59247715
N-(2-hydroxyethyl)-2-methylsulfonylacetamide
CID 61344578
(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 87098979
2-Acetamidoethanesulfonic acid;dihydrate
CID 87177119

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethoxy)ethanesulfonic acid?
The IUPAC name of 2-(2-acetamidoethoxy)ethanesulfonic acid (CID 59247716) is 2-(2-acetamidoethoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-acetamidoethoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-acetamidoethoxy)ethanesulfonic acid is CC(=O)NCCOCCS(=O)(=O)O.
What is the InChIKey of 2-(2-acetamidoethoxy)ethanesulfonic acid?
The InChIKey is QHFFSHQBXIHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-6(8)7-2-3-12-4-5-13(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 2-(2-acetamidoethoxy)ethanesulfonic acid?
2-(2-acetamidoethoxy)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-acetamidoethoxy)ethanesulfonic acid is sourced from PubChem (CID 59247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).