sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate

C12H17B2F2O5S- — CID 21311728

IUPACsulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate
SMILESO=C(CC(CCCOB([O-])F)OB([O-])F)c1ccccc1.[SH3+]
InChIInChI=1S/C12H14B2F2O5.H2S/c15-13(18)20-8-4-7-11(21-14(16)19)9-12(17)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;1H2/q-2;/p+1
InChIKeyIBNGWCDKPBYGKK-UHFFFAOYSA-O
MW332.95 g/mol
LogP-0.73
Rot. Bonds10

About sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate

sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate (PubChem CID 21311728) has the molecular formula C12H17B2F2O5S- and a molecular weight of 332.95 g/mol. Its IUPAC name is sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate.

Molecular Properties

Compound Namesulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate
PubChem CID21311728
Molecular FormulaC12H17B2F2O5S-
Molecular Weight332.95 g/mol
Exact Mass333.10
IUPAC Namesulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate
SMILESO=C(CC(CCCOB([O-])F)OB([O-])F)c1ccccc1.[SH3+]
InChIInChI=1S/C12H14B2F2O5.H2S/c15-13(18)20-8-4-7-11(21-14(16)19)9-12(17)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;1H2/q-2;/p+1
InChIKeyIBNGWCDKPBYGKK-UHFFFAOYSA-O
XLogP-0.73
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.95
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate?
The IUPAC name of sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate (CID 21311728) is sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate.
What is the SMILES notation for sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate?
The canonical SMILES for sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate is O=C(CC(CCCOB([O-])F)OB([O-])F)c1ccccc1.[SH3+].
What is the InChIKey of sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate?
The InChIKey is IBNGWCDKPBYGKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14B2F2O5.H2S/c15-13(18)20-8-4-7-11(21-14(16)19)9-12(17)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;1H2/q-2;/p+1.
What are the key properties of sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate?
sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate has a molecular weight of 332.95 g/mol, XLogP of -0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanium fluoro-[6-[fluoro(oxido)boranyl]oxy-1-oxo-1-phenylhexan-3-yl]oxyborinate is sourced from PubChem (CID 21311728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).