trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate

• ChemBase ID: 155968
• Molecular Formular: C17H6NNa3O9S4
• Molecular Mass: 565.46015
• Monoisotopic Mass: 564.86184762
• SMILES: c1cc2c(cc(c3c2c2c1c(cc(c2cc3)S(=O)(=O)[O-])N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: S=C=Nc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H9NO9S4.3Na/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11;;;/h1-6H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
• InChIKey: CRDTZOSAGFUIQI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate
• Synonyms: Trisodium 8-isothiocyanatopyrene-1,3,6-trisulfonate; 8-Isothiocyanatopyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 51987-57-6
• MDL Number: MFCD00083637
• PubChem SID: 24881749; 162250106
• PubChem CID: 16217517

CALCULATED PROPERTIES

• Acid pKa: -2.985886
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -4.2805433
• LogD (pH = 7.4): -4.280721
• Log P: -1.3968446
• Molar Refractivity: 112.2879 cm^3
• Polarizability: 48.605495 Å^3
• Polar Surface Area: 183.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; H2O: soluble
• Fluorescence: λex 401 nm; λem 421 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C17H6NNa3O9S4

DETAILS

Sigma Aldrich - 59818

Other Notes
For epsilon-labeling of peptides1