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

• ChemBase ID: 156204
• Molecular Formular: C30H35Na3O10S3
• Molecular Mass: 720.75721
• Monoisotopic Mass: 720.10854316
• SMILES: CCCCCCCCCCCCCCOc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCOc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H38O10S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-40-25-19-26(41(31,32)33)22-16-17-24-28(43(37,38)39)20-27(42(34,35)36)23-15-14-21(25)29(22)30(23)24;;;/h14-17,19-20H,2-13,18H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3
• InChIKey: WSOKMYCTYQPILU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(tetradecyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(tetradecyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: PTS14; Trisodium 8-tetradecyloxypyrene-1,3,6-trisulfonate; 8-Tetradecyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• MDL Number: MFCD00674549
• PubChem SID: 162250342
• PubChem CID: 45052289

CALCULATED PROPERTIES

• Acid pKa: -2.744454
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.309374
• LogD (pH = 7.4): 0.30936575
• Log P: 7.438562
• Molar Refractivity: 161.5718 cm^3
• Polarizability: 69.32038 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Melting Point: ≥250 °C (dec.)(lit.)
• Fluorescence: λex 404 nm; λem 434 nm in H2O

Safety Information

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

Product Information

• Purity: ≥95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C30H35Na3O10S3