magnesium(2+) ion (1R,4S,7R,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonate (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonate

• ChemBase ID: 137181
• Molecular Formular: C40H14Cl24MgO6S2
• Molecular Mass: 1529.84256
• Monoisotopic Mass: 1517.26068619
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])C1C(C3C2[C@]2(C(=C([C@@]3(C2(Cl)Cl)Cl)Cl)Cl)Cl)[C@]2(C(=C([C@@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl.c1cc2c(cc1S(=O)(=O)[O-])C1C(C3C2[C@@]2(C(=C([C@]3(C2(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl.[Mg+2]
• Canonical SMILES: ClC1=C(Cl)[C@]2(C([C@]1(Cl)C1C2C2C(c3c1cc(cc3)S(=O)(=O)[O-])[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl.ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)C1C2C2C(c3c1cc(cc3)S(=O)(=O)[O-])[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl.[Mg+2]
• InChI: InChI=1S/2C20H8Cl12O3S.Mg/c2*21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32;/h2*1-3,7-10H,(H,33,34,35);/q;;+2/p-2/t2*7?,8?,9?,10?,15-,16+,17+,18-;/m10./s1
• InChIKey: XYPUVAJOPBEMMY-ZSCKHMOLSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion (1R,4S,7R,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene-11-sulfonate (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene-11-sulfonate
• IUPAC Traditional name: magnesium(2+) ion (1R,4S,7R,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene-11-sulfonate (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene-11-sulfonate
• Synonyms: 2-Naphthalenesulfonic acid, magnesium salt-bis(hexachlorocyclopentadiene) adduct; 2-萘磺酸镁盐-双(六氯环戊二烯)加合物

Database IDs

• CAS Number: 83878-02-8
• MDL Number: MFCD00213541
• PubChem SID: 162231446
• PubChem CID: 71310030

CALCULATED PROPERTIES

• Acid pKa: -3.1350126
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7460737
• LogD (pH = 7.4): 5.7460732
• Log P: 8.122472
• Molar Refractivity: 149.7214 cm^3
• Polarizability: 59.312057 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C40H14Cl24MgO6S2

DETAILS

Sigma Aldrich - 187224

Packaging
Packaged in poly bottles
Application
Precursor to substituted naphthalenes which are otherwise difficult to synthesize.1