[Acetyloxy(2-oxa-17-thia-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-1-yloxy)boranyl] acetate

HCID 435690

Notes Reactions

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Basic information

CAS: 85561-03-1
Standard SMILES: CC(=O)OB(OC(C)=O)O[B-]12Oc3ccccc3C=[N+]1c1ccccc1S2
InChIKey: RRMLCJWYLOMAIO-UHFFFAOYSA-N
Molecular formula: C17H15B2NO6S
Average molar mass: 383 g/mol
Monoisotopic mass: 383.0806187

Names & identifiers

Preferred name: [Acetyloxy(2-oxa-17-thia-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-1-yloxy)boranyl] acetate
IUPAC: [acetyloxy(2-oxa-17-thia-10-azonia-1-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-1-yloxy)boranyl] acetate

Names & synonyms

NSC37430785561-03-1DTXSID40331143NSC-374307(Diacetyl hydrogenato-kappaO borate)[2-({[2-(sulfanyl-kappaS)phenyl]imino-kappaN}methyl)phenolato(2-)-kappaO]boron

Database identifiers

CAS: 85561-03-1
PubChem CID: 435690
DTXSID: DTXSID40331143

Properties

Computed structural properties

Topological polar surface area: 99.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 633

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