Chemical Properties of 1,2-Benzisothiazolin-3-one, 2-(0-tolylsulfonyl)-, 1,1-dioxide (CAS 116400-87-4)

InChI

InChI=1S/C14H11NO5S2/c1-10-6-2-4-8-12(10)21(17,18)15-14(16)11-7-3-5-9-13(11)22(15,19)20/h2-9H,1H3

InChI Key

MVYMEXWAIRLDNP-UHFFFAOYSA-N

Formula

C14H11NO5S2

SMILES

Cc1ccccc1S(=O)(=O)N1C(=O)c2ccccc2S1(=O)=O

Molecular Weight¹

337.37

CAS

116400-87-4

• 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 1,2-Benzisothiazolin-3-one, 2-(0-tolylsulfonyl)-, 1,1-dioxide.

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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