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918867-79-5 | 1(2H)-Isoquinolinone, 4-methyl-2-[(4-methylphenyl)sulfonyl]-
CAS No: 918867-79-5 Catalog No: AG006MX5 MDL No:
Product Description
Catalog Number:
AG006MX5
Chemical Name:
1(2H)-Isoquinolinone, 4-methyl-2-[(4-methylphenyl)sulfonyl]-
CAS Number:
918867-79-5
Molecular Formula:
C17H15NO3S
Molecular Weight:
313.3709
IUPAC Name:
4-methyl-2-(4-methylphenyl)sulfonylisoquinolin-1-one
InChI:
InChI=1S/C17H15NO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-13(2)15-5-3-4-6-16(15)17(18)19/h3-11H,1-2H3
InChI Key:
VKVKNXBSUCPCTE-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cc(C)c2c(c1=O)cccc2
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.077g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.371g/mol
Monoisotopic Mass:
313.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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