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30885-69-9 | Ethanesulfonic acid, compd. with 3-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 30885-69-9 Catalog No: AG0031LD MDL No:
Product Description
Catalog Number:
AG0031LD
Chemical Name:
Ethanesulfonic acid, compd. with 3-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
30885-69-9
Molecular Formula:
C27H30ClFN6O7S2
Molecular Weight:
669.1445
IUPAC Name:
3-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C25H24ClFN6O4S.C2H6O3S/c1-25(2)32-23(28)31-24(29)33(25)18-9-10-21(20(26)13-18)37-14-15-5-3-6-16(11-15)22(34)30-17-7-4-8-19(12-17)38(27,35)36;1-2-6(3,4)5/h3-13H,14H2,1-2H3,(H,30,34)(H4,28,29,31,32);2H2,1H3,(H,3,4,5)
InChI Key:
WGHKRYHWUDTDES-UHFFFAOYSA-N
SMILES:
NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1cccc(c1)C(=O)Nc1cccc(c1)S(=O)(=O)F)(C)C.CCS(=O)(=O)O
NSC Number:
137769
Properties
Complexity:
1140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
668.129g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
669.14g/mol
Monoisotopic Mass:
668.129g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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