2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

• ChemBase ID: 151315
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: Cc1[n+](c2cc(ccc2o1)c1ccccc1)CCCS(=O)(=O)[O-]
• Canonical SMILES: Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1
• InChI: InChI=1S/C17H17NO4S/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
• InChIKey: DKMBQSTXNOURJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• IUPAC Traditional name: 2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• Synonyms: 2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt; 2-甲基-5-苯基-3-(3-磺丙基)苯并噁唑鎓氢氧化物 内盐

Database IDs

• CAS Number: 66142-15-2
• EC Number: 266-175-2
• MDL Number: MFCD00142941
• PubChem SID: 162245471; 24864066
• PubChem CID: 105286

CALCULATED PROPERTIES

• Acid pKa: -1.1267895
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3946724
• LogD (pH = 7.4): -3.3946738
• Log P: -2.218275
• Molar Refractivity: 96.6884 cm^3
• Polarizability: 36.81786 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286-288 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C17H17NO4S

DETAILS

Sigma Aldrich - 386081

Packaging
1 g in glass bottle