[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite

C12H12BrFO4 — CID 67642422

IUPAC[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite
SMILESO=C(c1ccccc1)C(O)[C@@H]1C[C@@H](F)[C@@H](OBr)O1
InChIInChI=1S/C12H12BrFO4/c13-18-12-8(14)6-9(17-12)11(16)10(15)7-4-2-1-3-5-7/h1-5,8-9,11-12,16H,6H2/t8-,9+,11?,12-/m1/s1
InChIKeyPPQRIDLONRXRCJ-WSYXDHJASA-N
MW319.13 g/mol
LogP2.01
Rot. Bonds4

About [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite

[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite (PubChem CID 67642422) has the molecular formula C12H12BrFO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite.

Molecular Properties

Compound Name[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite
PubChem CID67642422
Molecular FormulaC12H12BrFO4
Molecular Weight319.13 g/mol
Exact Mass317.99
IUPAC Name[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite
SMILESO=C(c1ccccc1)C(O)[C@@H]1C[C@@H](F)[C@@H](OBr)O1
InChIInChI=1S/C12H12BrFO4/c13-18-12-8(14)6-9(17-12)11(16)10(15)7-4-2-1-3-5-7/h1-5,8-9,11-12,16H,6H2/t8-,9+,11?,12-/m1/s1
InChIKeyPPQRIDLONRXRCJ-WSYXDHJASA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite?
The IUPAC name of [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite (CID 67642422) is [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite.
What is the SMILES notation for [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite?
The canonical SMILES for [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite is O=C(c1ccccc1)C(O)[C@@H]1C[C@@H](F)[C@@H](OBr)O1.
What is the InChIKey of [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite?
The InChIKey is PPQRIDLONRXRCJ-WSYXDHJASA-N. The full InChI is InChI=1S/C12H12BrFO4/c13-18-12-8(14)6-9(17-12)11(16)10(15)7-4-2-1-3-5-7/h1-5,8-9,11-12,16H,6H2/t8-,9+,11?,12-/m1/s1.
What are the key properties of [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite?
[(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite has a molecular weight of 319.13 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3-fluoro-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypobromite is sourced from PubChem (CID 67642422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).