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3340-68-9 | 2-(toluene-4-sulfonyl)-1,2-dihydro-isoquinoline-1-carbonitrile
CAS No: 3340-68-9 Catalog No: AG007FSL MDL No:
Product Description
Catalog Number:
AG007FSL
Chemical Name:
2-(toluene-4-sulfonyl)-1,2-dihydro-isoquinoline-1-carbonitrile
CAS Number:
3340-68-9
Molecular Formula:
C17H14N2O2S
Molecular Weight:
310.3703
IUPAC Name:
2-(4-methylphenyl)sulfonyl-1H-isoquinoline-1-carbonitrile
InChI:
InChI=1S/C17H14N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-4-2-3-5-16(14)17(19)12-18/h2-11,17H,1H3
InChI Key:
XDAMNXBOSSTXSW-UHFFFAOYSA-N
SMILES:
N#CC1c2ccccc2C=CN1S(=O)(=O)c1ccc(cc1)C
NSC Number:
82272
Properties
Complexity:
576
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:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.371g/mol
Monoisotopic Mass:
310.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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