2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate

C9H19NO5S — CID 87732074

IUPAC2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate
SMILESC=C(C)C(=O)OCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H11NO2.C3H8O3S/c1-5(2)6(8)9-4-3-7;1-2-3-7(4,5)6/h1,3-4,7H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLWIVLQCEVDQJSF-UHFFFAOYSA-N
MW253.32 g/mol
LogP-0.71
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate

2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate (PubChem CID 87732074) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate
PubChem CID87732074
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate
SMILESC=C(C)C(=O)OCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H11NO2.C3H8O3S/c1-5(2)6(8)9-4-3-7;1-2-3-7(4,5)6/h1,3-4,7H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLWIVLQCEVDQJSF-UHFFFAOYSA-N
XLogP-0.71
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate (CID 87732074) is 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate is C=C(C)C(=O)OCC[NH3+].CCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate?
The InChIKey is LWIVLQCEVDQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C3H8O3S/c1-5(2)6(8)9-4-3-7;1-2-3-7(4,5)6/h1,3-4,7H2,2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate?
2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethylazanium;propane-1-sulfonate is sourced from PubChem (CID 87732074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).