Chemical Properties of Isoxazolium compounds: 2-ethyl-5-(m-sulfophenyl)-hydroxide, inner salt

InChI

InChI=1S/C11H11NO4S/c1-2-12-7-10(8-16-12)9-4-3-5-11(6-9)17(13,14)15/h3-8H,2H2,1H3

InChI Key

VRTQQJBZFOSHCJ-UHFFFAOYSA-N

Formula

C11H11NO4S

SMILES

CC[n+]1cc(-c2cccc(S(=O)(=O)[O-])c2)co1

Molecular Weight¹

253.27

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Isoxazolium compounds: 2-ethyl-5-(m-sulfophenyl)-hydroxide, inner salt.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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