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

• ChemBase ID: 798453
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: C(CC[n+]1c(oc2c1cccc2)C)S(=O)(=O)[O-]
• Canonical SMILES: Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cccc2
• InChI: InChI=1S/C11H13NO4S/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: VGMUYGXTYXTNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• IUPAC Traditional name: 2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• Synonyms: 3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate

Database IDs

• CAS Number: 54443-97-9

CALCULATED PROPERTIES

• Acid pKa: -1.2740997
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.041896
• LogD (pH = 7.4): -5.041899
• Log P: -3.8655005
• Molar Refractivity: 71.5522 cm^3
• Polarizability: 25.897789 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%