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

• ChemBase ID: 156792
• Molecular Formular: C28H29Na3O11S3
• Molecular Mass: 706.68757
• Monoisotopic Mass: 706.05650759
• SMILES: CCCCCCCCCCCC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H32O11S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21;;;/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3
• InChIKey: NVXUITXLZMPDSZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(dodecanoyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(dodecanoyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: Trisodium 8-dodecanoyloxypyrene-1,3,6-trisulfonate; 8-Dodecanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 115787-85-4
• MDL Number: MFCD00674520
• PubChem SID: 24867339; 162250929
• PubChem CID: 14099325

CALCULATED PROPERTIES

• Acid pKa: -2.822162
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -0.9936271
• LogD (pH = 7.4): -0.99363387
• Log P: 6.1355624
• Molar Refractivity: 152.3933 cm^3
• Polarizability: 65.733406 Å^3
• Polar Surface Area: 197.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; methanol: soluble
• Melting Point: ≥250 °C (dec.)(lit.)
• Fluorescence: λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0 (lipase)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPCE)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C28H29Na3O11S3