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31000-01-8 | Ethanesulfonic acid, compd. with 3-chloro-4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzenesulfonyl fluoride (1:1)
CAS No: 31000-01-8 Catalog No: AG0031WR MDL No:
Product Description
Catalog Number:
AG0031WR
Chemical Name:
Ethanesulfonic acid, compd. with 3-chloro-4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzenesulfonyl fluoride (1:1)
CAS Number:
31000-01-8
Molecular Formula:
C20H24Cl2FN5O6S2
Molecular Weight:
584.4689
IUPAC Name:
3-chloro-4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C18H18Cl2FN5O3S.C2H6O3S/c1-18(2)25-16(22)24-17(23)26(18)11-4-6-15(14(20)7-11)29-9-10-3-5-12(8-13(10)19)30(21,27)28;1-2-6(3,4)5/h3-8H,9H2,1-2H3,(H4,22,23,24,25);2H2,1H3,(H,3,4,5)
InChI Key:
FBSIRKIAZNFOQJ-UHFFFAOYSA-N
SMILES:
NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1ccc(cc1Cl)S(=O)(=O)F)(C)C.CCS(=O)(=O)O
NSC Number:
130223
Properties
Complexity:
909
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
583.053g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
584.459g/mol
Monoisotopic Mass:
583.053g/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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