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287930-71-6 | 2,3'-Bipyridine, 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 287930-71-6 Catalog No: AG002WHX MDL No:
Product Description
Catalog Number:
AG002WHX
Chemical Name:
2,3'-Bipyridine, 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
287930-71-6
Molecular Formula:
C25H23ClN2O5S2
Molecular Weight:
531.0435
IUPAC Name:
5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C18H15ClN2O2S.C7H8O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
KLSTYLZAOSHTHI-UHFFFAOYSA-N
SMILES:
Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C.Cc1ccc(cc1)S(=O)(=O)O
EC Number:
619-811-1
Properties
Complexity:
720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.074g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
531.038g/mol
Monoisotopic Mass:
530.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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