2-methanesulfonyl-10H-phenothiazine

• ChemBase ID: 174262
• Molecular Formular: C13H11NO2S2
• Molecular Mass: 277.36194
• Monoisotopic Mass: 277.0231206
• SMILES: c1ccc2c(c1)Nc1c(S2)ccc(c1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C13H11NO2S2/c1-18(15,16)9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)17-13/h2-8,14H,1H3
• InChIKey: XMSALNTWEPZQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-10H-phenothiazine
• IUPAC Traditional name: 2-methanesulfonyl-10H-phenothiazine
• Synonyms: 2-(Methylsulfonyl)-10H-phenothiazine; 2-(Methylsulfonyl) Phenothiazine; 2-(Methylsulfonyl)-10H-phenothiazine

Database IDs

• CAS Number: 23503-68-6
• PubChem SID: 164230172
• PubChem CID: 90134

CALCULATED PROPERTIES

• Acid pKa: 16.951254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.468984
• LogD (pH = 7.4): 2.468984
• Log P: 2.468984
• Molar Refractivity: 75.1739 cm^3
• Polarizability: 29.34312 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Green Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M326625

Phenothiazine (P318040) derivative.