trisodium 8-(octadecyloxy)pyrene-1,3,6-trisulfonate

• ChemBase ID: 155923
• Molecular Formular: C34H43Na3O10S3
• Molecular Mass: 776.86353
• Monoisotopic Mass: 776.17114342
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H46O10S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-29-23-30(45(35,36)37)26-20-21-28-32(47(41,42)43)24-31(46(38,39)40)27-19-18-25(29)33(26)34(27)28;;;/h18-21,23-24H,2-17,22H2,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3
• InChIKey: IABMEQMYXMSMGI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(octadecyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(octadecyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: PTS18; Trisodium 8-octadecyloxypyrene-1,3,6-trisulfonate; 8-Octadecyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 111024-84-1
• MDL Number: MFCD00674540
• PubChem SID: 162250061; 24886722
• PubChem CID: 14099334

CALCULATED PROPERTIES

• Acid pKa: -2.744454
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.0876486
• LogD (pH = 7.4): 2.0876405
• Log P: 9.216837
• Molar Refractivity: 179.9758 cm^3
• Polarizability: 76.68052 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Melting Point: 265 °C (dec.); 265 °C(lit.)
• Fluorescence: λex 404 nm; λem 434 nm in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C34H43Na3O10S3

DETAILS

Sigma Aldrich - 74758

Other Notes
Highly water soluble superpolar fluorescent lipid probe for the sensitive fluorimetric assay of cationic surfactants1