(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

C13H9F5O5 — CID 89191791

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCC1(C)OC(=O)[C@H](CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C13H9F5O5/c1-13(2)22-4(12(20)23-13)3-5(19)21-11-9(17)7(15)6(14)8(16)10(11)18/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyOQMIOFHPDDXUMY-BYPYZUCNSA-N
MW340.20 g/mol
LogP2.36
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 89191791) has the molecular formula C13H9F5O5 and a molecular weight of 340.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID89191791
Molecular FormulaC13H9F5O5
Molecular Weight340.20 g/mol
Exact Mass340.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCC1(C)OC(=O)[C@H](CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C13H9F5O5/c1-13(2)22-4(12(20)23-13)3-5(19)21-11-9(17)7(15)6(14)8(16)10(11)18/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyOQMIOFHPDDXUMY-BYPYZUCNSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (CID 89191791) is (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is CC1(C)OC(=O)[C@H](CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)O1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is OQMIOFHPDDXUMY-BYPYZUCNSA-N. The full InChI is InChI=1S/C13H9F5O5/c1-13(2)22-4(12(20)23-13)3-5(19)21-11-9(17)7(15)6(14)8(16)10(11)18/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 340.20 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 89191791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).