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

• ChemBase编号: 156109
• 分子式: C32H39Na3O10S3
• 平均质量: 748.81037
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: trisodium 8-(hexadecyloxy)pyrene-1,3,6-trisulfonate
• IUPAC传统名: trisodium 8-(hexadecyloxy)pyrene-1,3,6-trisulfonate
• 别名: PTS16; Trisodium 8-hexadecyloxypyrene-1,3,6-trisulfonate; 8-Hexadecyloxypyrene-1,3,6-trisulfonic acid trisodium salt

登记号

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

理论计算性质

• Acid pKa: -2.744454
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 1.1985114
• LogD (pH = 7.4): 1.1985031
• Log P: 8.3277
• 摩尔折射率: 170.7738 cm^3
• 极化性: 72.999825 Å^3
• 极化表面积: 180.83 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• 熔点: ≥250 °C (dec.)(lit.)
• 荧光: λex 404 nm; λem 434 nm in H2O

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C32H39Na3O10S3