Chemical Properties of 1,2-Benzisothiazol-3(2H)-one, 2-methyl-, 1,1-dioxide (CAS 15448-99-4)

InChI

InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3

InChI Key

DDIIAJRLFATEEE-UHFFFAOYSA-N

Formula

C8H7NO3S

SMILES

CN1C(=O)c2ccccc2S1(=O)=O

Molecular Weight¹

197.21

CAS

15448-99-4

Other Names

• 1,2-Benzisothiazolin-3-one, 2-methyl-, 1,1-dioxide
• N-Methylsaccharin
• 2-Methyl-1,2-benzisothiazole-3(2H)-one-1,1-dioxide
• 2-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
• Saccharin methylated
• NSC 39120
• Saccharin methylated (major component)

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-362.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.51	eV	Relay (1.0) Calculated Property
log10WS	-2.53		Relay (1.0) Calculated Property
logPoct/wat	0.461		Crippen Calculated Property
McVol	128.600	ml/mol	McGowan Calculated Property
Inp	[1655.00; 1674.00]
Inp	1655.00		NIST
Inp	1655.00		NIST
Inp	1674.00		NIST
Inp	1674.00		NIST
Tboil	611.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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-Benzisothiazol-3(2H)-one, 2-methyl-, 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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