dipotassium 3-{[2-methylidene-4-oxo-4-(3-sulfonatopropoxy)butanoyl]oxy}propane-1-sulfonate

• ChemBase ID: 138206
• Molecular Formular: C11H16K2O10S2
• Molecular Mass: 450.56534
• Monoisotopic Mass: 449.94590207
• SMILES: C=C(CC(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-].[K+].[K+]
• Canonical SMILES: O=C(CC(=C)C(=O)OCCCS(=O)(=O)[O-])OCCCS(=O)(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C11H18O10S2.2K/c1-9(11(13)21-5-3-7-23(17,18)19)8-10(12)20-4-2-6-22(14,15)16;;/h1-8H2,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
• InChIKey: BZASUCJNBDKYOZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 3-{[2-methylidene-4-oxo-4-(3-sulfonatopropoxy)butanoyl]oxy}propane-1-sulfonate
• IUPAC Traditional name: dipotassium 3-{[2-methylidene-4-oxo-4-(3-sulfonatopropoxy)butanoyl]oxy}propane-1-sulfonate
• Synonyms: Bis(3-sulfopropyl) itaconate dipotassium salt; 双(3-磺丙基)衣康酸酯 二钾盐

Database IDs

• CAS Number: 93841-09-9
• EC Number: 298-978-9
• MDL Number: MFCD00080423
• PubChem SID: 24870878; 162232464
• PubChem CID: 3022591

CALCULATED PROPERTIES

• Acid pKa: -1.5063655
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -6.01431
• LogD (pH = 7.4): -6.01435
• Log P: -1.2615529
• Molar Refractivity: 74.3131 cm^3
• Polarizability: 31.764175 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: KO3S(CH2)3O2CCH2C(=CH2)CO2(CH2)3SO3K

DETAILS

Sigma Aldrich - 473154

包装
250 g in poly bottle