37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid

• ChemBase ID: 302355
• Molecular Formular: C42H36O24S6
• Molecular Mass: 1117.11084
• Monoisotopic Mass: 1115.99207803
• SMILES: c1c(cc2c(c1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
• InChIKey: BXOUPTJVBGEDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid
• IUPAC Traditional name: 37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid
• Synonyms: Calix[6]arene-4-sulfonic acid hydrate; 4-Sulfonic-calix[6]arene hydrate; 4-磺酸基-杯[6]芳烃水合物

Database IDs

• CAS Number: 102088-39-1
• MDL Number: MFCD00216907
• Beilstein Number: 5231405

CALCULATED PROPERTIES

• Acid pKa: -3.3345547
• H Acceptors: 24
• H Donor: 12
• LogD (pH = 5.5): -8.461188
• LogD (pH = 7.4): -9.261419
• Log P: 5.8148127
• Molar Refractivity: 254.0436 cm^3
• Polarizability: 100.003525 Å^3
• Polar Surface Area: 447.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 246°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

REFERENCES

• Selectively extracts UO₂²⁺ ions from solutions containing other metal ions, e.g. sea water: J. Am. Chem. Soc., 109, 6371 (1987).
• For general references on calixarenes, see 4-tert-Butylcalix[4]arene, B21515.