[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate

C11H7Cl3O4 — CID 2469357

IUPAC[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H7Cl3O4/c12-5-1-2-6(13)9(14)8(5)11(16)18-7-3-4-17-10(7)15/h1-2,7H,3-4H2/t7-/m0/s1
InChIKeyLIVUJJCMOJSCNT-ZETCQYMHSA-N
MW309.53 g/mol
LogP3.12
Rot. Bonds2

About [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate

[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate (PubChem CID 2469357) has the molecular formula C11H7Cl3O4 and a molecular weight of 309.53 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate
PubChem CID2469357
Molecular FormulaC11H7Cl3O4
Molecular Weight309.53 g/mol
Exact Mass307.94
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H7Cl3O4/c12-5-1-2-6(13)9(14)8(5)11(16)18-7-3-4-17-10(7)15/h1-2,7H,3-4H2/t7-/m0/s1
InChIKeyLIVUJJCMOJSCNT-ZETCQYMHSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate (CID 2469357) is [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate is O=C(O[C@H]1CCOC1=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate?
The InChIKey is LIVUJJCMOJSCNT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H7Cl3O4/c12-5-1-2-6(13)9(14)8(5)11(16)18-7-3-4-17-10(7)15/h1-2,7H,3-4H2/t7-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate?
[(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate has a molecular weight of 309.53 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2469357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).