1,4,5,6,7,21,22,23,24,24,25,25-dodecachloro-13,15-dioxa-12λ6-thia-14-magnesaheptacyclo[19.2.1.14,7.02,20.03,8.09,19.011,17]pentacosa-5,9,11(17),18,22-pentaene-12,12,16-trione

• ChemBase编号: 136772
• 分子式: C21H6Cl12MgO5S
• 平均质量: 820.07534
• 单一同位素质量: 813.60486815
• SMILES: c1c2c(cc3c1C(=O)O[Mg]OS3(=O)=O)C1C(C3C2C2(C(=C(C3(C2(Cl)Cl)Cl)Cl)Cl)Cl)C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C1O[Mg]OS(=O)(=O)c2c1cc1c(c2)C2C(C3C1C1(Cl)C(=C(C3(C1(Cl)Cl)Cl)Cl)Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C21H8Cl12O5S.Mg/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33;/h1-2,7-10H,(H,34,35)(H,36,37,38);/q;+2/p-2
• InChIKey: QMMVSTYWERYNTC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1,4,5,6,7,21,22,23,24,24,25,25-dodecachloro-13,15-dioxa-12λ^6-thia-14-magnesaheptacyclo[19.2.1.1^4,^7.0^2,^2^0.0^3,^8.0^9,^1^9.0^1^1,^1^7]pentacosa-5,9,11(17),18,22-pentaene-12,12,16-trione
• IUPAC传统名: 1,4,5,6,7,21,22,23,24,24,25,25-dodecachloro-13,15-dioxa-12λ^6-thia-14-magnesaheptacyclo[19.2.1.1^4,^7.0^2,^2^0.0^3,^8.0^9,^1^9.0^1^1,^1^7]pentacosa-5,9,11(17),18,22-pentaene-12,12,16-trione
• 别名: 3-磺基-2-萘甲酸与双(六氯环戊二烯)镁盐的加合物; 3-Sulfo-2-naphthoic acid, magnesium salt-bis(hexachlorocyclopentadiene) adduct

登记号

• CAS号: 1755-58-4
• MDL号: MFCD00213434
• PubChem SID: 162231041
• PubChem CID: 71309987

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2937
• LogD (pH = 7.4): 5.2937
• Log P: 5.2937
• 摩尔折射率: 155.9573 cm^3
• 极化性: 63.798813 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)

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

• 级别: technical grade
• Empirical Formula (Hill Notation): C21H6Cl12MgO5S