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30885-73-5 | Ethanesulfonic acid, compd. with 4-[[2-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]thio]acetyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 30885-73-5 Catalog No: AG0031LC MDL No:
Product Description
Catalog Number:
AG0031LC
Chemical Name:
Ethanesulfonic acid, compd. with 4-[[2-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]thio]acetyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
30885-73-5
Molecular Formula:
C21H26ClFN6O6S3
Molecular Weight:
609.1141
IUPAC Name:
4-[[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfanylacetyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C19H20ClFN6O3S2.C2H6O3S/c1-19(2)26-17(22)25-18(23)27(19)12-5-8-15(14(20)9-12)31-10-16(28)24-11-3-6-13(7-4-11)32(21,29)30;1-2-6(3,4)5/h3-9H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26);2H2,1H3,(H,3,4,5)
InChI Key:
DZLFZTVDVIBOPQ-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)S(=O)(=O)F)CSc1ccc(cc1Cl)N1C(=NC(=NC1(C)C)N)N.CCS(=O)(=O)O
NSC Number:
135762
Properties
Complexity:
976
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.075g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
609.103g/mol
Monoisotopic Mass:
608.075g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
240A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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