(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate

C21H19FO6S — CID 22129475

IUPAC(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate
SMILESCC(=O)OC1SC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1F
InChIInChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3
InChIKeyWYFMDDBOIFXJRT-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.41
Rot. Bonds6

About (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate

(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate (PubChem CID 22129475) has the molecular formula C21H19FO6S and a molecular weight of 418.44 g/mol. Its IUPAC name is (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate
PubChem CID22129475
Molecular FormulaC21H19FO6S
Molecular Weight418.44 g/mol
Exact Mass418.09
IUPAC Name(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate
SMILESCC(=O)OC1SC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1F
InChIInChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3
InChIKeyWYFMDDBOIFXJRT-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
1,5-Pentanediol dibenzoate
CID 243694
1,3-Butylene glycol dibenzoate
CID 285100
Thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
CID 2805792
3-[(2-Cyclopentyloxycarbonyl)benzylthio]-4-hydroxy-6-phenylpyran-2-one
CID 54685530
Isopropyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720008
Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
CID 3046397
1,3-Oxathiolane-2-methanol, 2-benzoate
CID 11064076
2,4-Pentanediol, dibenzoate
CID 12265815
(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid gamma-lactone 3,5-dibenzoate
CID 42625091
2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
CID 2896208
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate?
The IUPAC name of (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate (CID 22129475) is (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate.
What is the SMILES notation for (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate?
The canonical SMILES for (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate is CC(=O)OC1SC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1F.
What is the InChIKey of (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate?
The InChIKey is WYFMDDBOIFXJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3.
What are the key properties of (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate?
(5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate has a molecular weight of 418.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl)methyl benzoate is sourced from PubChem (CID 22129475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).