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

C5H6BrFO3 — CID 129098089

IUPAC(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1O[C@H](CO)C[C@]1(F)Br
InChIInChI=1S/C5H6BrFO3/c6-5(7)1-3(2-8)10-4(5)9/h3,8H,1-2H2/t3-,5+/m0/s1
InChIKeyABDJYEJAJUNMCD-WVZVXSGGSA-N
MW213.00 g/mol
LogP0.35
Rot. Bonds1

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

(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one (PubChem CID 129098089) has the molecular formula C5H6BrFO3 and a molecular weight of 213.00 g/mol. Its IUPAC name is (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
PubChem CID129098089
Molecular FormulaC5H6BrFO3
Molecular Weight213.00 g/mol
Exact Mass211.95
IUPAC Name(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
SMILESO=C1O[C@H](CO)C[C@]1(F)Br
InChIInChI=1S/C5H6BrFO3/c6-5(7)1-3(2-8)10-4(5)9/h3,8H,1-2H2/t3-,5+/m0/s1
InChIKeyABDJYEJAJUNMCD-WVZVXSGGSA-N
XLogP0.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.00
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one (CID 129098089) is (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one is O=C1O[C@H](CO)C[C@]1(F)Br.
What is the InChIKey of (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is ABDJYEJAJUNMCD-WVZVXSGGSA-N. The full InChI is InChI=1S/C5H6BrFO3/c6-5(7)1-3(2-8)10-4(5)9/h3,8H,1-2H2/t3-,5+/m0/s1.
What are the key properties of (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one?
(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 213.00 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 129098089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).