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

• ChemBase ID: 156109
• Molecular Formular: C32H39Na3O10S3
• Molecular Mass: 748.81037
• Monoisotopic Mass: 748.13984329
• SMILES: CCCCCCCCCCCCCCCCOc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCCOc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H42O10S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-42-27-21-28(43(33,34)35)24-18-19-26-30(45(39,40)41)22-29(44(36,37)38)25-17-16-23(27)31(24)32(25)26;;;/h16-19,21-22H,2-15,20H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3
• InChIKey: VXJFWVVVNCLKGA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(hexadecyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(hexadecyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: PTS16; Trisodium 8-hexadecyloxypyrene-1,3,6-trisulfonate; 8-Hexadecyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• MDL Number: MFCD00674525
• PubChem SID: 162250247
• PubChem CID: 71312270

CALCULATED PROPERTIES

• Acid pKa: -2.744454
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.1985114
• LogD (pH = 7.4): 1.1985031
• Log P: 8.3277
• Molar Refractivity: 170.7738 cm^3
• Polarizability: 72.999825 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Melting Point: ≥250 °C (dec.)(lit.)
• Fluorescence: λex 404 nm; λem 434 nm in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C32H39Na3O10S3