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200631-40-9 | Isoquinoline, 1,2,3,4-tetrahydro-3,3-dimethyl-2-[(4-methylphenyl)sulfonyl]-
CAS No: 200631-40-9 Catalog No: AG002CW0 MDL No:
Product Description
Catalog Number:
AG002CW0
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-3,3-dimethyl-2-[(4-methylphenyl)sulfonyl]-
CAS Number:
200631-40-9
Molecular Formula:
C18H21NO2S
Molecular Weight:
315.4298
IUPAC Name:
3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4-dihydroisoquinoline
InChI:
InChI=1S/C18H21NO2S/c1-14-8-10-17(11-9-14)22(20,21)19-13-16-7-5-4-6-15(16)12-18(19,2)3/h4-11H,12-13H2,1-3H3
InChI Key:
ZKYIZSVUFRFZGY-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2CC1(C)C
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.431g/mol
Monoisotopic Mass:
315.129g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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