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87388-29-2 | 1H-Pyrrole-3-carbonitrile, 4-[2-(methylsulfonyl)phenyl]-
CAS No: 87388-29-2 Catalog No: AG004GUN MDL No:
Product Description
Catalog Number:
AG004GUN
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-(methylsulfonyl)phenyl]-
CAS Number:
87388-29-2
Molecular Formula:
C12H10N2O2S
Molecular Weight:
246.2850
IUPAC Name:
4-(2-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C12H10N2O2S/c1-17(15,16)12-5-3-2-4-10(12)11-8-14-7-9(11)6-13/h2-5,7-8,14H,1H3
InChI Key:
ZRUKIXGTYHYQAX-UHFFFAOYSA-N
SMILES:
N#Cc1c[nH]cc1c1ccccc1S(=O)(=O)C
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.284g/mol
Monoisotopic Mass:
246.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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