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87338-12-3 | 1,12-Diazacyclooctacosane, 1,12-bis[(4-methylphenyl)sulfonyl]-
CAS No: 87338-12-3 Catalog No: AG004HO7 MDL No:
Product Description
Catalog Number:
AG004HO7
Chemical Name:
1,12-Diazacyclooctacosane, 1,12-bis[(4-methylphenyl)sulfonyl]-
CAS Number:
87338-12-3
Molecular Formula:
C40H66N2O4S2
Molecular Weight:
703.0930
IUPAC Name:
1,12-bis-(4-methylphenyl)sulfonyl-1,12-diazacyclooctacosane
InChI:
InChI=1S/C40H66N2O4S2/c1-37-25-29-39(30-26-37)47(43,44)41-33-21-17-13-9-7-5-3-4-6-8-10-14-18-22-34-42(36-24-20-16-12-11-15-19-23-35-41)48(45,46)40-31-27-38(2)28-32-40/h25-32H,3-24,33-36H2,1-2H3
InChI Key:
ZKETYNNRUVJLBP-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCCCCCCCCN(CCCCCCCCCCCCCCCC1)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
702.446g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
703.098g/mol
Monoisotopic Mass:
702.446g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.9
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