2-methanesulfonyl-10H-5λ4,10-phenothiazin-5-one

• ChemBase ID: 174263
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: c1ccc2c(c1)Nc1c(S2=O)ccc(c1)S(=O)(=O)C
• Canonical SMILES: O=S1c2ccc(cc2Nc2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C13H11NO3S2/c1-19(16,17)9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)18(13)15/h2-8,14H,1H3
• InChIKey: AXXNWUFBQXDIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-10H-5λ^4,10-phenothiazin-5-one
• IUPAC Traditional name: 2-methanesulfonyl-10H-5λ^4,10-phenothiazin-5-one
• Synonyms: 2-(Methylsulfonyl)-10H-phenothiazine 5-Oxide; 2-(Methylsulfonyl)phenothiazine 5-Oxide

Database IDs

• CAS Number: 23503-67-5
• PubChem SID: 164230173
• PubChem CID: 71750564

CALCULATED PROPERTIES

• Acid pKa: 15.896233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0948417
• LogD (pH = 7.4): 1.0948417
• Log P: 1.0948417
• Molar Refractivity: 76.5456 cm^3
• Polarizability: 30.078169 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Formamide; Dimethyl Sulfoxide
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M326630

Phenothiazine (P318040) derivative. Used in the preparation of Thioridazine (T368800) metabolites.

REFERENCES

• Mohammad, T. et al.; J. Labelled Compd. Rad. 27, 181 (1989).