scandium(3+) ion tridodecyl sulfate

• ChemBase ID: 138026
• Molecular Formular: C36H75O12S3Sc
• Molecular Mass: 841.12441
• Monoisotopic Mass: 840.39797774
• SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Sc+3]
• Canonical SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Sc+3]
• InChI: InChI=1S/3C12H26O4S.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h3*2-12H2,1H3,(H,13,14,15);/q;;;+3/p-3
• InChIKey: JOHCLLAMYIRJOJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: scandium(3+) ion tridodecyl sulfate
• IUPAC Traditional name: scandium(3+) ion tridodecyl sulfate
• Synonyms: Scandium(III) dodecyl sulfate; Dodecyl sulfate scandium(III) salt; 十二烷基硫酸钪(III); 十二烷基硫酸盐 钪(III) 盐

Database IDs

• CAS Number: 211638-03-8
• MDL Number: MFCD02683521
• PubChem SID: 162232285
• PubChem CID: 15981511

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0404696
• LogD (pH = 7.4): 2.0404584
• Log P: 4.4168572
• Molar Refractivity: 67.813 cm^3
• Polarizability: 28.054403 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-169 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Linear Formula: [CH3(CH2)11OSO3]3Sc