CAS 102088-39-1 4-Sulfocalix[6]arene, Hydrate

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Macrocycles

4-Sulfocalix[6]arene, Hydrate

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Catalog Number

ACM102088391-1

Product Name

4-Sulfocalix[6]arene, Hydrate

Structure

CAS

102088-39-1

Category

Macrocycles

IUPAC Name

37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid

Molecular Weight

1117.1g/mol

Molecular Formula

C42H36O24S6

Canonical SMILES

C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)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)

InChI Key

BXOUPTJVBGEDIR-UHFFFAOYSA-N

Complexity

2060

Covalently-Bonded Unit Count

Exact Mass

1115.992079g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1115.992079g/mol

Rotatable Bond Count