2-(2-acetamidoethoxy)ethanesulfonate

C6H12NO5S- — CID 59247715

IUPAC2-(2-acetamidoethoxy)ethanesulfonate
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)/p-1
InChIKeyQHFFSHQBXIHUHP-UHFFFAOYSA-M
MW210.23 g/mol
LogP-1.32
Rot. Bonds6

About 2-(2-acetamidoethoxy)ethanesulfonate

2-(2-acetamidoethoxy)ethanesulfonate (PubChem CID 59247715) has the molecular formula C6H12NO5S- and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(2-acetamidoethoxy)ethanesulfonate.

Molecular Properties

Compound Name2-(2-acetamidoethoxy)ethanesulfonate
PubChem CID59247715
Molecular FormulaC6H12NO5S-
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(2-acetamidoethoxy)ethanesulfonate
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)/p-1
InChIKeyQHFFSHQBXIHUHP-UHFFFAOYSA-M
XLogP-1.32
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethoxy)ethanesulfonate?
The IUPAC name of 2-(2-acetamidoethoxy)ethanesulfonate (CID 59247715) is 2-(2-acetamidoethoxy)ethanesulfonate.
What is the SMILES notation for 2-(2-acetamidoethoxy)ethanesulfonate?
The canonical SMILES for 2-(2-acetamidoethoxy)ethanesulfonate is CC(=O)NCCOCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-acetamidoethoxy)ethanesulfonate?
The InChIKey is QHFFSHQBXIHUHP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2-acetamidoethoxy)ethanesulfonate?
2-(2-acetamidoethoxy)ethanesulfonate has a molecular weight of 210.23 g/mol, XLogP of -1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethoxy)ethanesulfonate is sourced from PubChem (CID 59247715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).