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85678-42-8 | 1H-Indole, 2-(bromomethyl)-1-(phenylsulfonyl)-3-(phenylthio)-
CAS No: 85678-42-8 Catalog No: AG004T5A MDL No:
Product Description
Catalog Number:
AG004T5A
Chemical Name:
1H-Indole, 2-(bromomethyl)-1-(phenylsulfonyl)-3-(phenylthio)-
CAS Number:
85678-42-8
Molecular Formula:
C21H16BrNO2S2
Molecular Weight:
458.3912
IUPAC Name:
1-(benzenesulfonyl)-2-(bromomethyl)-3-phenylsulfanylindole
InChI:
InChI=1S/C21H16BrNO2S2/c22-15-20-21(26-16-9-3-1-4-10-16)18-13-7-8-14-19(18)23(20)27(24,25)17-11-5-2-6-12-17/h1-14H,15H2
InChI Key:
XDADGEKNEJXDGN-UHFFFAOYSA-N
SMILES:
BrCc1c(Sc2ccccc2)c2c(n1S(=O)(=O)c1ccccc1)cccc2
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.981g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
458.388g/mol
Monoisotopic Mass:
456.981g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| N-[(3-Phenyl-sulfanyl-1-phenyl-sulfonyl-1H-indol-2-yl)meth-yl]propionamide. | Acta crystallographica. Section E, Structure reports online 20091101 |
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