trisodium 7-ethoxypyrene-1,3,5-trisulfonate

• ChemBase ID: 158502
• Molecular Formular: C18H11Na3O10S3
• Molecular Mass: 552.43825
• Monoisotopic Mass: 551.9207424
• SMILES: CCOc1cc2ccc3c(cc(c4c3c2c(c1)c(c4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCOc1cc2ccc3c4c2c(c1)c(cc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H14O10S3.3Na/c1-2-28-10-5-9-3-4-11-15(30(22,23)24)8-16(31(25,26)27)13-7-14(29(19,20)21)12(6-10)17(9)18(11)13;;;/h3-8H,2H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
• InChIKey: ZUXKDQCBANLXOD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 7-ethoxypyrene-1,3,5-trisulfonate
• IUPAC Traditional name: trisodium 7-ethoxypyrene-1,3,5-trisulfonate
• Synonyms: PTS2; Trisodium 8-ethoxypyrene-1,3,6-trisulfonate; 8-Ethoxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 115787-91-2
• MDL Number: MFCD01862639
• PubChem SID: 24869838; 162252638
• PubChem CID: 16213033

CALCULATED PROPERTIES

• Acid pKa: -2.80553
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -5.1034045
• LogD (pH = 7.4): -5.103412
• Log P: 2.0257843
• Molar Refractivity: 106.4368 cm^3
• Polarizability: 47.282528 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 259-268 °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: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C18H11Na3O10S3