Basic information
- CAS
31116-51-5- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2c(Cl)cccc2S(=O)(=O)F)c(Cl)c1.CCS(=O)(=O)O- InChIKey
CAZPAIPMZZJVOI-UHFFFAOYSA-N- Molecular formula
- C20H24Cl2FN5O6S2
- Average molar mass
- 584.5 g/mol
- Monoisotopic mass
- 583.0529094
Names & identifiers
- Preferred name
- 3-Chloro-2-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 3-chloro-2-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
31116-51-5NSC131022DTXSID50299482NSC-131022Ethanesulfonic acid--3-chloro-2-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
31116-51-5- PubChem CID
- 279752
- DTXSID
DTXSID50299482
Properties
Computed structural properties
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 909
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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