[(3S)-oxolan-3-yl] 4-chlorobenzoate

C11H11ClO3 — CID 95615076

IUPAC[(3S)-oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c12-9-3-1-8(2-4-9)11(13)15-10-5-6-14-7-10/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyDHJDUNRDTGSXLY-JTQLQIEISA-N
MW226.66 g/mol
LogP2.29
Rot. Bonds2

About [(3S)-oxolan-3-yl] 4-chlorobenzoate

[(3S)-oxolan-3-yl] 4-chlorobenzoate (PubChem CID 95615076) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-chlorobenzoate
PubChem CID95615076
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name[(3S)-oxolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c12-9-3-1-8(2-4-9)11(13)15-10-5-6-14-7-10/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyDHJDUNRDTGSXLY-JTQLQIEISA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-chlorobenzoate (CID 95615076) is [(3S)-oxolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-chlorobenzoate is O=C(O[C@H]1CCOC1)c1ccc(Cl)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-chlorobenzoate?
The InChIKey is DHJDUNRDTGSXLY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClO3/c12-9-3-1-8(2-4-9)11(13)15-10-5-6-14-7-10/h1-4,10H,5-7H2/t10-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-chlorobenzoate?
[(3S)-oxolan-3-yl] 4-chlorobenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 95615076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).