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31000-04-1 | Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzenesulfonyl fluoride (1:1)
CAS No: 31000-04-1 Catalog No: AG0031WO MDL No:
Product Description
Catalog Number:
AG0031WO
Chemical Name:
Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzenesulfonyl fluoride (1:1)
CAS Number:
31000-04-1
Molecular Formula:
C20H25ClFN5O6S2
Molecular Weight:
550.0238
IUPAC Name:
3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C18H19ClFN5O3S.C2H6O3S/c1-18(2)24-16(21)23-17(22)25(18)12-6-7-15(14(19)9-12)28-10-11-4-3-5-13(8-11)29(20,26)27;1-2-6(3,4)5/h3-9H,10H2,1-2H3,(H4,21,22,23,24);2H2,1H3,(H,3,4,5)
InChI Key:
LUCOQMLRWUSMMH-UHFFFAOYSA-N
SMILES:
NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1cccc(c1)S(=O)(=O)F)(C)C.CCS(=O)(=O)O
NSC Number:
131019
Properties
Complexity:
875
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.092g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
550.017g/mol
Monoisotopic Mass:
549.092g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
195A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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