(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate

C21H21FO8S — CID 118930469

IUPAC(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
SMILESCC1(F)C(OS(C)(=O)=O)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H21FO8S/c1-21(22)17(29-19(24)15-11-7-4-8-12-15)16(28-20(21)30-31(2,25)26)13-27-18(23)14-9-5-3-6-10-14/h3-12,16-17,20H,13H2,1-2H3
InChIKeyMJKUQQKDSBNXHS-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.50
Rot. Bonds7

About (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate

(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate (PubChem CID 118930469) has the molecular formula C21H21FO8S and a molecular weight of 452.46 g/mol. Its IUPAC name is (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
PubChem CID118930469
Molecular FormulaC21H21FO8S
Molecular Weight452.46 g/mol
Exact Mass452.09
IUPAC Name(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
SMILESCC1(F)C(OS(C)(=O)=O)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H21FO8S/c1-21(22)17(29-19(24)15-11-7-4-8-12-15)16(28-20(21)30-31(2,25)26)13-27-18(23)14-9-5-3-6-10-14/h3-12,16-17,20H,13H2,1-2H3
InChIKeyMJKUQQKDSBNXHS-UHFFFAOYSA-N
XLogP2.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate (CID 118930469) is (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate is CC1(F)C(OS(C)(=O)=O)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The InChIKey is MJKUQQKDSBNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO8S/c1-21(22)17(29-19(24)15-11-7-4-8-12-15)16(28-20(21)30-31(2,25)26)13-27-18(23)14-9-5-3-6-10-14/h3-12,16-17,20H,13H2,1-2H3.
What are the key properties of (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate has a molecular weight of 452.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 118930469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).