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102088-39-1,MFCD00216907
Catalog No.:AA0006J2
102088-39-1 | 4-Sulfocalix[6]arene
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1g
95.0%
1 week  
$313.00   $219.00
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5g
95.0%
1 week  
$1,170.00   $819.00
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Technical Information
Catalog Number:
AA0006J2
Chemical Name:
4-Sulfocalix[6]arene
CAS Number:
102088-39-1
Molecular Formula:
C42H36O24S6
Molecular Weight:
1117.1108
MDL Number:
MFCD00216907
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
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
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
Properties
Computed Properties
 
Complexity:
2060  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1115.992g/mol
Formal Charge:
0
Heavy Atom Count:
72  
Hydrogen Bond Acceptor Count:
24  
Hydrogen Bond Donor Count:
12  
Isotope Atom Count:
0
Molecular Weight:
1117.086g/mol
Monoisotopic Mass:
1115.992g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
498A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

Synonyms
 
102088-39-1 
4-Sulfocalix[6]arene 
AC1MC5W4 
SCHEMBL15397119 
CTK0H7460 
DTXSID50369270 
Hexasulfo(hexahydroxy)calix[6]arene 
MFCD00143376 
FT-0619470 
S0470 
4-Sulfocalix[6]arene (contains ca.15% water) 
I14-59514 
Calix[6]arene-4-sulfonic acid hydrate 
37,38,39,40,41,42-Hexahydroxyheptacyclo[31.3.1.1~3,7~.1~9,13~.1~15,19~.1~21,25~.1~27,31~]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-5,11,17,23,29 
,35-hexasulfonic acid 
CID2724887 
CID 2724887 
Hexahydroxycalix[6]arenehexasulfonic Acid 
Heptacyclo[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-hexasulfonicacid, 37,38,39,40,41,42-hexahydroxy- 
MFCD00216907 
4-Sulfocalix[6]arene Hydrate 
4-sulfonic calix[6]arene 
ACMC-20m53e 
Calix(6)arene-p-sulfonate 
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