[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate

C11H11ClO4 — CID 22809967

IUPAC[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate
SMILESO=COc1ccccc1OC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C11H11ClO4/c12-5-10-11(16-10)6-14-8-3-1-2-4-9(8)15-7-13/h1-4,7,10-11H,5-6H2/t10-,11-/m0/s1
InChIKeyGKFUSJSLXWYSNW-QWRGUYRKSA-N
MW242.66 g/mol
LogP1.61
Rot. Bonds6

About [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate

[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate (PubChem CID 22809967) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate.

Molecular Properties

Compound Name[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate
PubChem CID22809967
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate
SMILESO=COc1ccccc1OC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C11H11ClO4/c12-5-10-11(16-10)6-14-8-3-1-2-4-9(8)15-7-13/h1-4,7,10-11H,5-6H2/t10-,11-/m0/s1
InChIKeyGKFUSJSLXWYSNW-QWRGUYRKSA-N
XLogP1.61
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate 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 [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate?
The IUPAC name of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate (CID 22809967) is [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate.
What is the SMILES notation for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate?
The canonical SMILES for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate is O=COc1ccccc1OC[C@@H]1O[C@H]1CCl.
What is the InChIKey of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate?
The InChIKey is GKFUSJSLXWYSNW-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-5-10-11(16-10)6-14-8-3-1-2-4-9(8)15-7-13/h1-4,7,10-11H,5-6H2/t10-,11-/m0/s1.
What are the key properties of [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate?
[2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate has a molecular weight of 242.66 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methoxy]phenyl] formate is sourced from PubChem (CID 22809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).