2-methylphenyl 1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-2-sulfinate

• ChemBase ID: 111408
• Molecular Formular: C14H11NO5S2
• Molecular Mass: 337.37084
• Monoisotopic Mass: 337.00786446
• SMILES: Cc1ccccc1OS(=O)N1C(=O)c2c(cccc2)S1(=O)=O
• Canonical SMILES: Cc1ccccc1OS(=O)N1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C14H11NO5S2/c1-10-6-2-4-8-12(10)20-21(17)15-14(16)11-7-3-5-9-13(11)22(15,18)19/h2-9H,1H3
• InChIKey: KZNJWYVSXKARPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylphenyl 1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-2-sulfinate
• IUPAC Traditional name: 2-methylphenyl 1,1,3-trioxo-1$l^{6},2-benzothiazole-2-sulfinate
• Synonyms: O-o-TOLYLSULFONYLSACCHARIN

Database IDs

• PubChem SID: 162106510
• PubChem CID: 44135729

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6157832
• LogD (pH = 7.4): 2.6157832
• Log P: 2.6157832
• Molar Refractivity: 80.6587 cm^3
• Polarizability: 32.303997 Å^3
• Polar Surface Area: 80.75 Å^2

DETAILS

MP Biomedicals - 05219049

MP Biomedicals Rare Chemical collection