[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate

C21H19FO6S — CID 11589787

IUPAC[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@]1(COC(=O)c2ccccc2)SC[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H19FO6S/c1-14(23)28-21(13-26-19(24)15-8-4-2-5-9-15)18(17(22)12-29-21)27-20(25)16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3/t17-,18+,21+/m1/s1
InChIKeyVLIGPJYUNHTUTF-LQWHRVPQSA-N
MW418.44 g/mol
LogP3.41
Rot. Bonds6

About [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate

[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate (PubChem CID 11589787) has the molecular formula C21H19FO6S and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
PubChem CID11589787
Molecular FormulaC21H19FO6S
Molecular Weight418.44 g/mol
Exact Mass418.09
IUPAC Name[(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@]1(COC(=O)c2ccccc2)SC[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H19FO6S/c1-14(23)28-21(13-26-19(24)15-8-4-2-5-9-15)18(17(22)12-29-21)27-20(25)16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3/t17-,18+,21+/m1/s1
InChIKeyVLIGPJYUNHTUTF-LQWHRVPQSA-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

Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Triethylene glycol dibenzoate
CID 67123
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
1,3-Butylene glycol dibenzoate
CID 285100
2,2'-Oxybis-1-propanol dibenzoate
CID 33713
Thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
CID 2805792
Propanol, (2-(2-methylmethylethoxy)methylethoxy)-, benzoate
CID 198688
Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
CID 3046397

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate (CID 11589787) is [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate is CC(=O)O[C@@]1(COC(=O)c2ccccc2)SC[C@@H](F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The InChIKey is VLIGPJYUNHTUTF-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H19FO6S/c1-14(23)28-21(13-26-19(24)15-8-4-2-5-9-15)18(17(22)12-29-21)27-20(25)16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3/t17-,18+,21+/m1/s1.
What are the key properties of [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
[(2S,3S,4S)-2-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 [(2S,3S,4S)-2-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate is sourced from PubChem (CID 11589787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).