25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid

• ChemBase编号: 152746
• 分子式: C28H24O16S4
• 平均质量: 744.74056
• 单一同位素质量: 743.99471869
• SMILES: c1c(cc2c(c1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: JFYBCAFLVNKHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid
• IUPAC传统名: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid
• 别名: 25,26,27,28-四羟基杯[4]芳烃-5,11,17,23-四磺酸; 四羟基杯[4]芳烃四磺酸; 4-磺酰杯[4]芳烃; 25,26,27,28-Tetrahydroxycalix[4]arene-5,11,17,23-tetrasulfonic acid; Calix[4]arene-4-sulfonic acid; 4-Sulfocalix[4]arene

登记号

• CAS号: 112269-92-8
• MDL号: MFCD00143375
• PubChem SID: 24879448; 162246889
• PubChem CID: 644084

理论计算性质

• Acid pKa: -3.1584635
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -5.6296115
• LogD (pH = 7.4): -5.673234
• Log P: 3.8765416
• 摩尔折射率: 169.3624 cm^3
• 极化性: 66.66902 Å^3
• 极化表面积: 298.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC)
• 杂质: ≤25% water
• Empirical Formula (Hill Notation): C28H24O16S4

详细说明

Sigma Aldrich - 55523

包装
250 mg in poly bottle