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116040-08-5 | Pyrimidine, 4-chloro-6-methoxy-2-[(phenylmethyl)sulfonyl]-
CAS No: 116040-08-5 Catalog No: AG000BFW MDL No:
Product Description
Catalog Number:
AG000BFW
Chemical Name:
Pyrimidine, 4-chloro-6-methoxy-2-[(phenylmethyl)sulfonyl]-
CAS Number:
116040-08-5
Molecular Formula:
C12H11ClN2O3S
Molecular Weight:
298.7453
IUPAC Name:
2-benzylsulfonyl-4-chloro-6-methoxypyrimidine
InChI:
InChI=1S/C12H11ClN2O3S/c1-18-11-7-10(13)14-12(15-11)19(16,17)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChI Key:
LYVALUBCMBTFOV-UHFFFAOYSA-N
SMILES:
COc1cc(Cl)nc(n1)S(=O)(=O)Cc1ccccc1
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.018g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.741g/mol
Monoisotopic Mass:
298.018g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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