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

• ChemBase ID: 155811
• Molecular Formular: C24H21Na3O11S3
• Molecular Mass: 650.58125
• Monoisotopic Mass: 649.99390734
• SMILES: CCCCCCCC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H24O11S3.3Na/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17;;;/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3
• InChIKey: RZVSWISDVXUSGY-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(octanoyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(octanoyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: Trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate; 8-Octanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 115787-84-3
• MDL Number: MFCD00037628
• PubChem SID: 24886743; 162249949
• PubChem CID: 14099324

CALCULATED PROPERTIES

• Acid pKa: -2.822162
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -2.7719016
• LogD (pH = 7.4): -2.7719085
• Log P: 4.357288
• Molar Refractivity: 133.9893 cm^3
• Polarizability: 58.391647 Å^3
• Polar Surface Area: 197.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Melting Point: 251-260 °C(lit.)
• Fluorescence: λex 384 nm; λem 409 nm in H2O; λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: -20°C

Product Information

• Purity: ≥90% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C24H21Na3O11S3

DETAILS

Sigma Aldrich - 74875

Application
suitable as fluorogenic substrate for esterases, lipases
Other Notes
Highly water soluble enzyme substrate for fluorimetric assay of esterases and lipases at longwave excitation and emission wavelengths1