Name: Name:1,4,7-tris[(4-Methylphenyl)sulfonyl]-1,4,7-triazonane
Brand: Angene
SKU: AG00DB2K
Rating: 90 (10 reviews)

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

CAS No.:

52667-89-7

Catalog Number:

AG00DB2K

Molecular Formula:

C27H33N3O6S3

Molecular Weight:

591.7624

Pack Size

Purity

Availability

Location

Price(USD)

Quantity

Product Description

Catalog Number:

AG00DB2K

Chemical Name:

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

CAS Number:

52667-89-7

Molecular Formula:

C27H33N3O6S3

Molecular Weight:

591.7624

MDL Number:

MFCD00184056

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

SMILES:

Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C

EC Number:

610-880-3

Properties

Complexity:

948

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

591.153g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

591.756g/mol

Monoisotopic Mass:

591.153g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

137A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.6

Literature

Title	Journal
Investigation of macrocyclisation routes to 1,4,7-triazacyclononanes: efficient syntheses from 1,2-ditosylamides.	Organic & biomolecular chemistry 20080121
A new conformer of 1,4,7-tris(p-tolylsulfonyl)-1,4,7-triazacyclononane.	Acta crystallographica. Section C, Crystal structure communications 20071001

Properties