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89597-68-2 | 1H-Pyrrole, 1-[(4-methylphenyl)sulfonyl]-2-(phenylthio)-
CAS No: 89597-68-2 Catalog No: AG003X68 MDL No:
Product Description
Catalog Number:
AG003X68
Chemical Name:
1H-Pyrrole, 1-[(4-methylphenyl)sulfonyl]-2-(phenylthio)-
CAS Number:
89597-68-2
Molecular Formula:
C17H15NO2S2
Molecular Weight:
329.4365
IUPAC Name:
1-(4-methylphenyl)sulfonyl-2-phenylsulfanylpyrrole
InChI:
InChI=1S/C17H15NO2S2/c1-14-9-11-16(12-10-14)22(19,20)18-13-5-8-17(18)21-15-6-3-2-4-7-15/h2-13H,1H3
InChI Key:
JBFUBLZXCJHOQA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cccc1Sc1ccccc1
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.054g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
329.432g/mol
Monoisotopic Mass:
329.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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