(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one

C5H6BrFO4 — CID 129096298

IUPAC(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1O[C@H](CO)[C@@H](O)[C@]1(F)Br
InChIInChI=1S/C5H6BrFO4/c6-5(7)3(9)2(1-8)11-4(5)10/h2-3,8-9H,1H2/t2-,3-,5-/m1/s1
InChIKeyKKILIAFGHAFQJP-PAKKCRSFSA-N
MW229.00 g/mol
LogP-0.67
Rot. Bonds1

About (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one

(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one (PubChem CID 129096298) has the molecular formula C5H6BrFO4 and a molecular weight of 229.00 g/mol. Its IUPAC name is (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
PubChem CID129096298
Molecular FormulaC5H6BrFO4
Molecular Weight229.00 g/mol
Exact Mass227.94
IUPAC Name(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1O[C@H](CO)[C@@H](O)[C@]1(F)Br
InChIInChI=1S/C5H6BrFO4/c6-5(7)3(9)2(1-8)11-4(5)10/h2-3,8-9H,1H2/t2-,3-,5-/m1/s1
InChIKeyKKILIAFGHAFQJP-PAKKCRSFSA-N
XLogP-0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.00
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one (CID 129096298) is (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one is O=C1O[C@H](CO)[C@@H](O)[C@]1(F)Br.
What is the InChIKey of (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is KKILIAFGHAFQJP-PAKKCRSFSA-N. The full InChI is InChI=1S/C5H6BrFO4/c6-5(7)3(9)2(1-8)11-4(5)10/h2-3,8-9H,1H2/t2-,3-,5-/m1/s1.
What are the key properties of (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
(3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 229.00 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 129096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).