5-methoxy-2-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

• ChemBase ID: 81998
• Molecular Formular: C12H15NO4S2
• Molecular Mass: 301.3818
• Monoisotopic Mass: 301.04424997
• SMILES: [n+]1(c(sc2ccc(cc12)OC)C)CCCS(=O)(=O)[O-]
• Canonical SMILES: COc1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(s2)C
• InChI: InChI=1S/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-8-10(17-2)4-5-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: PPFNXRJKTUSEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
• IUPAC Traditional name: 5-methoxy-2-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
• Synonyms: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulphonate

Database IDs

• MDL Number: MFCD00143464
• PubChem SID: 162069117
• PubChem CID: 113076

CALCULATED PROPERTIES

• Acid pKa: -1.5375835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.4059634
• LogD (pH = 7.4): -4.4059644
• Log P: -3.2295654
• Molar Refractivity: 82.421 cm^3
• Polarizability: 30.238369 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true