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

C5H6BrFO4 — CID 170836452

IUPAC(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1OC(CO)C(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-VUYXPMRHSA-N
MW229.00 g/mol
LogP-0.67
Rot. Bonds1

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

(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one (PubChem CID 170836452) has the molecular formula C5H6BrFO4 and a molecular weight of 229.00 g/mol. Its IUPAC name is (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
PubChem CID170836452
Molecular FormulaC5H6BrFO4
Molecular Weight229.00 g/mol
Exact Mass227.94
IUPAC Name(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1OC(CO)C(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-VUYXPMRHSA-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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Related Compounds

3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 13477302
(4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 66795801
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
CID 129098089
(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 160636217
(4R,5R)-3,3-difluoro-5-(hydroxymethyl)oxolane-2,4-diol
CID 14057748
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one
CID 53375971
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate
CID 22848233

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one (CID 170836452) is (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one is O=C1OC(CO)C(O)[C@]1(F)Br.
What is the InChIKey of (3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is KKILIAFGHAFQJP-VUYXPMRHSA-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)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one?
(3S)-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)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 170836452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).