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87388-34-9 | 1H-Pyrrole-3-carbonitrile, 4-[2-[(1-methylethyl)sulfonyl]phenyl]-
CAS No: 87388-34-9 Catalog No: AG004K3H MDL No:
Product Description
Catalog Number:
AG004K3H
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-[(1-methylethyl)sulfonyl]phenyl]-
CAS Number:
87388-34-9
Molecular Formula:
C14H14N2O2S
Molecular Weight:
274.3382
IUPAC Name:
4-(2-propan-2-ylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C14H14N2O2S/c1-10(2)19(17,18)14-6-4-3-5-12(14)13-9-16-8-11(13)7-15/h3-6,8-10,16H,1-2H3
InChI Key:
QXFYAVHATGVHJL-UHFFFAOYSA-N
SMILES:
N#Cc1c[nH]cc1c1ccccc1S(=O)(=O)C(C)C
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.078g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.338g/mol
Monoisotopic Mass:
274.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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