[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate

C14H16F2O6S — CID 88552204

IUPAC[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OS(C)(=O)=O)C(F)(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C14H16F2O6S/c1-3-10-11(21-12(17)9-7-5-4-6-8-9)14(15,16)13(20-10)22-23(2,18)19/h4-8,10-11,13H,3H2,1-2H3/t10-,11?,13?/m1/s1
InChIKeySCOARXYUGRSMAI-XSRFYTQQSA-N
MW350.34 g/mol
LogP1.96
Rot. Bonds5

About [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate

[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate (PubChem CID 88552204) has the molecular formula C14H16F2O6S and a molecular weight of 350.34 g/mol. Its IUPAC name is [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
PubChem CID88552204
Molecular FormulaC14H16F2O6S
Molecular Weight350.34 g/mol
Exact Mass350.06
IUPAC Name[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OS(C)(=O)=O)C(F)(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C14H16F2O6S/c1-3-10-11(21-12(17)9-7-5-4-6-8-9)14(15,16)13(20-10)22-23(2,18)19/h4-8,10-11,13H,3H2,1-2H3/t10-,11?,13?/m1/s1
InChIKeySCOARXYUGRSMAI-XSRFYTQQSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
CID 10897557
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
CID 126629638
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate (CID 88552204) is [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate is CC[C@H]1OC(OS(C)(=O)=O)C(F)(F)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate?
The InChIKey is SCOARXYUGRSMAI-XSRFYTQQSA-N. The full InChI is InChI=1S/C14H16F2O6S/c1-3-10-11(21-12(17)9-7-5-4-6-8-9)14(15,16)13(20-10)22-23(2,18)19/h4-8,10-11,13H,3H2,1-2H3/t10-,11?,13?/m1/s1.
What are the key properties of [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate?
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate has a molecular weight of 350.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 88552204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).