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

• ChemBase ID: 79870
• Molecular Formular: C11H13NO3S2
• Molecular Mass: 271.35582
• Monoisotopic Mass: 271.03368528
• SMILES: [n+]1(c(sc2c1cccc2)C)CCCS(=O)(=O)[O-]
• Canonical SMILES: Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cccc2
• InChI: InChI=1S/C11H13NO3S2/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: XSEOLEIVLCYZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00044132
• PubChem SID: 162044633
• PubChem CID: 91839

CALCULATED PROPERTIES

• Acid pKa: -1.318907
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.248292
• LogD (pH = 7.4): -4.248293
• Log P: -3.0718942
• Molar Refractivity: 75.9578 cm^3
• Polarizability: 27.700953 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true