Basic information
- CAS
31368-43-1- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2cccc(Cl)c2S(=O)(=O)F)c(Cl)c1.CCS(=O)(=O)O- InChIKey
MZJCJJSWEQNZOH-UHFFFAOYSA-N- Molecular formula
- C21H26Cl2FN5O5S2
- Average molar mass
- 582.5 g/mol
- Monoisotopic mass
- 581.0736448
Names & identifiers
- Preferred name
- 2-Chloro-6-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 2-chloro-6-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethyl]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
31368-43-1NSC132285DTXSID80299713NSC-132285Ethanesulfonic acid--2-chloro-6-{2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]ethyl}benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
31368-43-1- PubChem CID
- 280538
- DTXSID
DTXSID80299713
Properties
Computed structural properties
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 906
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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