disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

• ChemBase ID: 142466
• Molecular Formular: C12H14Br2Na2O8S2
• Molecular Mass: 556.1523
• Monoisotopic Mass: 553.82922197
• SMILES: c1c(c(cc(c1Br)OCCCS(=O)(=O)[O-])Br)OCCCS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Brc1cc(OCCCS(=O)(=O)[O-])c(cc1OCCCS(=O)(=O)[O-])Br.[Na+].[Na+]
• InChI: InChI=1S/C12H16Br2O8S2.2Na/c13-9-8-12(22-4-2-6-24(18,19)20)10(14)7-11(9)21-3-1-5-23(15,16)17;;/h7-8H,1-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
• InChIKey: OYKKFAKXMJIFNF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
• IUPAC Traditional name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
• Synonyms: 1,4-Dibromo-2,5-bis(3-sulfonatopropoxy)benzene disodium salt; 1,4-二溴-2,5-二(3-磺酸基丙氧基)苯 二钠盐

Database IDs

• CAS Number: 153912-33-5
• MDL Number: MFCD07784418
• PubChem SID: 162236695; 24884408
• PubChem CID: 16218084

CALCULATED PROPERTIES

• Acid pKa: -2.307843
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.3968818
• LogD (pH = 7.4): -3.396888
• Log P: 1.3559095
• Molar Refractivity: 91.09 cm^3
• Polarizability: 38.122513 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14Br2Na2O8S2

DETAILS

Sigma Aldrich - 659231

Application
A monomer for synthesizing water-soluble light emitting polymers
Packaging
1 g in glass bottle