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 ID: 136772
• Molecular Formular: C21H6Cl12MgO5S
• Molecular Mass: 820.07534
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 3-Sulfo-2-naphthoic acid, magnesium salt-bis(hexachlorocyclopentadiene) adduct; 3-磺基-2-萘甲酸与双(六氯环戊二烯)镁盐的加合物

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2937
• LogD (pH = 7.4): 5.2937
• Log P: 5.2937
• Molar Refractivity: 155.9573 cm^3
• Polarizability: 63.798813 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

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

Product Information

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