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30885-63-3 | Ethanesulfonic acid, compd. with 4-[[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]acetyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 30885-63-3 Catalog No: AG0031LG MDL No:
Product Description
Catalog Number:
AG0031LG
Chemical Name:
Ethanesulfonic acid, compd. with 4-[[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]acetyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
30885-63-3
Molecular Formula:
C21H27FN6O7S2
Molecular Weight:
558.6035
IUPAC Name:
4-[[2-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]acetyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C19H21FN6O4S.C2H6O3S/c1-19(2)25-17(21)24-18(22)26(19)13-4-3-5-14(10-13)30-11-16(27)23-12-6-8-15(9-7-12)31(20,28)29;1-2-6(3,4)5/h3-10H,11H2,1-2H3,(H,23,27)(H4,21,22,24,25);2H2,1H3,(H,3,4,5)
InChI Key:
RDZYKJMWBVETCM-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)S(=O)(=O)F)COc1cccc(c1)N1C(=NC(=NC1(C)C)N)N.CCS(=O)(=O)O
NSC Number:
134413
Properties
Complexity:
938
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
558.137g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
558.6g/mol
Monoisotopic Mass:
558.137g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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