AG003M0Y

112269-92-8 | 4-Sulfocalix[4]arene

AG003M0Y

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CAS Number	112269-92-8
Catalog Number	AG003M0Y(AGN-PC-0P38OR)
Chemical Name	4-Sulfocalix[4]arene
IUPAC Name	25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
InChI	InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChI Key	JFYBCAFLVNKHHG-UHFFFAOYSA-N
MDL Number	MFCD14708268
Molecular Formula	C28H24O16S4
Molecular Weight	744.7406
SMILES	OC(C(CC1=CC(S(=O)(O)=O)=CC(CC2=CC(S(=O)(O)=O)=CC(C3)=C2O)=C1O)=CC(S(=O)(O)=O)=C4)=C4CC5=C(O)C3=CC(S(=O)(O)=O)=C5
Synonyms	4-sulfocalix(4)arene, p-sulfonated calix(4)arene, p-sulfonatocalix(4)arene, SC4A cpd, 4-Sulfocalix[4]arene, 112269-92-8, p-sulfonatocalix[4]arene, 4-SULFOCALIX(4)ARENE, 25,26,27,28-Tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-Dodecaene-5,11,17,23-Tetrasulfonic Acid, Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonicacid, 25,26,27,28-tetrahydroxy-, T3Y, ACMC-20mfwc, AC1LD8IZ, Calix(4)arene p-sulfonate, Calix[4]arene-4-sulfonic acid, CHEMBL1092710, SCHEMBL19203101, CTK0H6176, ZINC95537394, Tetrasulfo(tetrahydroxy)calix[4]arene, Tetrahydroxycalix[4]arenetetrasulfonic Acid, 4-Sulfocalix[4]arene, >=97.0% (HPLC), FT-0701593, S0469, J-002739, I14-100163, 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol, 25,26,27,28-Tetrahydroxycalix[4]arene-5,11,17,23-tetrasulfonic acid, 189397-70-4, pentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid, 25,26,27,28-tetrahydroxy-, Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid, 25,26,27,28-tetrahydroxy-, stereoisomer (9CI), CID644084, CID 644084,

Complexity	1310
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	743.995g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	744.724g/mol
Monoisotopic Mass	743.995g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	332A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number