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87338-11-2 | 1,12-Diazacyclodocosane, 1,12-bis[(4-methylphenyl)sulfonyl]-
CAS No: 87338-11-2 Catalog No: AG004O36 MDL No:
Product Description
Catalog Number:
AG004O36
Chemical Name:
1,12-Diazacyclodocosane, 1,12-bis[(4-methylphenyl)sulfonyl]-
CAS Number:
87338-11-2
Molecular Formula:
C34H54N2O4S2
Molecular Weight:
618.9336
IUPAC Name:
1,12-bis-(4-methylphenyl)sulfonyl-1,12-diazacyclodocosane
InChI:
InChI=1S/C34H54N2O4S2/c1-31-19-23-33(24-20-31)41(37,38)35-27-15-11-7-3-5-9-13-17-29-36(30-18-14-10-6-4-8-12-16-28-35)42(39,40)34-25-21-32(2)22-26-34/h19-26H,3-18,27-30H2,1-2H3
InChI Key:
QRFRWYPXRVBIDG-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCCCCCCCCN(CCCCCCCCCC1)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
812
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
618.353g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
618.936g/mol
Monoisotopic Mass:
618.353g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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