tetrasodium pyrene-1,3,6,8-tetrasulfonate

• ChemBase ID: 155845
• Molecular Formular: C16H6Na4O12S4
• Molecular Mass: 610.43072
• Monoisotopic Mass: 609.83328676
• SMILES: c1cc2c(cc(c3c2c2c1c(cc(c2cc3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H10O12S4.4Na/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;;;;/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4
• InChIKey: UZBIRLJMURQVMX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium pyrene-1,3,6,8-tetrasulfonate
• IUPAC Traditional name: tetrasodium pyrene-1,3,6,8-tetrasulfonate
• Synonyms: Tetrasodium 1,3,6,8-pyrenetetrasulfonate hydrate; 1,3,6,8-Pyrenetetrasulfonic acid tetrasodium salt hydrate

Database IDs

• MDL Number: MFCD09263184
• Beilstein Number: 3646090
• PubChem SID: 162249983; 24888028
• PubChem CID: 101082

CALCULATED PROPERTIES

• Acid pKa: -3.1274343
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -8.498034
• LogD (pH = 7.4): -8.498041
• Log P: 1.0075543
• Molar Refractivity: 104.7258 cm^3
• Polarizability: 47.551456 Å^3
• Polar Surface Area: 228.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

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

Product Information

• Purity: ≥98% (HPLC)
• Suitability: suitable for fluorescence
• Impurities: ≤15% water
• Empirical Formula (Hill Notation): C16H6Na4O12S4 · xH2O

DETAILS

Sigma Aldrich - 82658

Other Notes
Fluorescent probe1,2