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113697-06-6

113697-06-6 | 1H-Pyrrole, 2,2'-dithiobis[1-[(4-methylphenyl)sulfonyl]- (9CI)

CAS No: 113697-06-6 Catalog No: AG0009C3 MDL No:

Product Description

Catalog Number:
AG0009C3
Chemical Name:
1H-Pyrrole, 2,2'-dithiobis[1-[(4-methylphenyl)sulfonyl]- (9CI)
CAS Number:
113697-06-6
Molecular Formula:
C22H20N2O4S4
Molecular Weight:
504.6652
IUPAC Name:
1-(4-methylphenyl)sulfonyl-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]disulfanyl]pyrrole
InChI:
InChI=1S/C22H20N2O4S4/c1-17-7-11-19(12-8-17)31(25,26)23-15-3-5-21(23)29-30-22-6-4-16-24(22)32(27,28)20-13-9-18(2)10-14-20/h3-16H,1-2H3
InChI Key:
AJQNOJFDGMCBTI-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cccc1SSc1cccn1S(=O)(=O)c1ccc(cc1)C

Properties

Complexity:
753  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.031g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
504.652g/mol
Monoisotopic Mass:
504.031g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4  

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