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Home > Indoles and Oxindole > 88115-31-5
88115-31-5 | 1H-Indole-3-acetonitrile, 1-[(4-methylphenyl)sulfonyl]-
CAS No: 88115-31-5 Catalog No: AG004E4P MDL No:
Product Description
Catalog Number:
AG004E4P
Chemical Name:
1H-Indole-3-acetonitrile, 1-[(4-methylphenyl)sulfonyl]-
CAS Number:
88115-31-5
Molecular Formula:
C17H14N2O2S
Molecular Weight:
310.3703
IUPAC Name:
2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetonitrile
InChI:
InChI=1S/C17H14N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10H2,1H3
InChI Key:
WSOMCJNCZJCBPH-UHFFFAOYSA-N
SMILES:
N#CCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.078g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.371g/mol
Monoisotopic Mass:
310.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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