AG00DB2K

52667-89-7 | 1,4,7-tris[(4-Methylphenyl)sulfonyl]-1,4,7-triazonane

AG00DB2K

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CAS Number	52667-89-7
Catalog Number	AG00DB2K(AGN-PC-0JSYN5)
Chemical Name	1,4,7-tris[(4-Methylphenyl)sulfonyl]-1,4,7-triazonane
EC Number	610-880-3
IUPAC Name	1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
InChI	InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
InChI Key	BLZOXONTWBENEK-UHFFFAOYSA-N
MDL Number	MFCD00184056
Molecular Formula	C27H33N3O6S3
Molecular Weight	591.7624
SMILES	O=S(N1CCN(S(=O)(C2=CC=C(C)C=C2)=O)CCN(S(=O)(C3=CC=C(C)C=C3)=O)CC1)(C4=CC=C(C)C=C4)=O
Synonyms	1,4,7-Tritosyl-1,4,7-triazonane, 52667-89-7, 1,4,7-Tris-(toluene-4-sulfonyl)-[1,4,7]triazonane, 1,4,7-tritosyl-1,4,7-triazacyclononane, 1,4,7-Tris[(4-methylphenyl)sulfonyl]-1,4,7-triazonane, BLZOXONTWBENEK-UHFFFAOYSA-N, AK-82161, 1H-1,4,7-Triazonine, octahydro-1,4,7-tris[(4-methylphenyl)sulfonyl]-, AC1LBTVN, BAS 00104299, AC1Q2QSB, 1,4,7-tri-p-Tosyl-1,4,7-triazacyclononane, Oprea1_587292, Oprea1_666494, SCHEMBL3971438, CTK1G2307, KS-00000PRC, DTXSID00340352, C27H33N3O6S3, ZINC639022, CS-M2633, 7447AB, ANW-53686, MFCD00184056, RW2689, AKOS000519534, ACN-025220, MCULE-2320428335, ACM52667897, DS-16520, AX8226530, ST2403000, TC-142431, SR-01000389986, SR-01000389986-1, 1,4,7-Tri(p-tolylsulfonyl)-1,4,7-triazacyclononane, 1,4,7-tris(4-methylbenzenesulfonyl)-1,4,7-triazonane, 1,4,7-Tris(p-toluenesulfonyl)-1,4,7-triazacyclononane, 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane, 1,4,7-Tris(4-methylbenzene-1-sulfonyl)-1,4,7-triazonane, 1,4,7-Tris[(4-methylphenyl)sulfonyl]-1,4,7-triazonane #, N,N',N''-Tris(p-toluenesulfonyl)-1,4,7-triazacyclononane, KST-1B4884, AR-1B7392, CID564157, 5296-38-8,

Complexity	948
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	591.153g/mol
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	591.756g/mol
Monoisotopic Mass	591.153g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	137A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number