2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium

C9H19NO6S — CID 91332936

IUPAC2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium
SMILESC=CC[NH3+].CCOCCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H12O6S.C3H7N/c1-2-11-3-4-12-6(7)5-13(8,9)10;1-2-3-4/h2-5H2,1H3,(H,8,9,10);2H,1,3-4H2
InChIKeyIEXJYQPMMQCGHB-UHFFFAOYSA-N
MW269.32 g/mol
LogP-1.47
Rot. Bonds7

About 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium

2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium (PubChem CID 91332936) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium
PubChem CID91332936
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Name2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium
SMILESC=CC[NH3+].CCOCCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H12O6S.C3H7N/c1-2-11-3-4-12-6(7)5-13(8,9)10;1-2-3-4/h2-5H2,1H3,(H,8,9,10);2H,1,3-4H2
InChIKeyIEXJYQPMMQCGHB-UHFFFAOYSA-N
XLogP-1.47
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium?
The IUPAC name of 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium (CID 91332936) is 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium.
What is the SMILES notation for 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium?
The canonical SMILES for 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium is C=CC[NH3+].CCOCCOC(=O)CS(=O)(=O)[O-].
What is the InChIKey of 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium?
The InChIKey is IEXJYQPMMQCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S.C3H7N/c1-2-11-3-4-12-6(7)5-13(8,9)10;1-2-3-4/h2-5H2,1H3,(H,8,9,10);2H,1,3-4H2.
What are the key properties of 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium?
2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium has a molecular weight of 269.32 g/mol, XLogP of -1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium is sourced from PubChem (CID 91332936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).