4-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]benzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
21320-53-6- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(S(=O)(=O)F)cc2)cc1.CCS(=O)(=O)O- InChIKey
VFGVYSASMUYUAQ-UHFFFAOYSA-N- Molecular formula
- C19H24FN5O6S2
- Average molar mass
- 501.6 g/mol
- Monoisotopic mass
- 501.11520401
Names & identifiers
- Preferred name
- 4-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
21320-53-6NSC211628DTXSID30309290NSC-211628Ethanesulfonic acid--4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
21320-53-6- PubChem CID
- 309358
- DTXSID
DTXSID30309290
Properties
Computed structural properties
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 808
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Compound notes
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