8-methoxy-4-methyl-3-(3-sulfonatopropyl)-5,12-dithia-3-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-3-ium

• ChemBase ID: 229099
• Molecular Formular: C14H15NO4S3
• Molecular Mass: 357.4682
• Monoisotopic Mass: 357.01632097
• SMILES: [n+]1(c2c3c(c(cc2sc1C)OC)ccs3)CCCS(=O)(=O)[O-]
• Canonical SMILES: COc1cc2sc([n+](c2c2c1ccs2)CCCS(=O)(=O)[O-])C
• InChI: InChI=1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3
• InChIKey: IQFDEOOVCOQEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-3-(3-sulfonatopropyl)-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-3-ium
• IUPAC Traditional name: 8-methoxy-4-methyl-3-(3-sulfonatopropyl)-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-3-ium
• Synonyms: 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate

Database IDs

• MDL Number: MFCD00994409
• PubChem SID: 164285009
• PubChem CID: 2337329

CALCULATED PROPERTIES

• Acid pKa: -1.275918
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5299385
• LogD (pH = 7.4): -3.5299394
• Log P: -2.3535407
• Molar Refractivity: 95.7611 cm^3
• Polarizability: 36.41037 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.629

Product Information

• Purity: 95%