methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C13H14FNO7S — CID 10914984

IUPACmethyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCOC(=O)C1=[N+]([O-])O[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO7S/c1-20-13(16)12-11(8-3-5-9(14)6-4-8)10(22-15(12)17)7-21-23(2,18)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyLEQBBRIDPJJLAB-QWRGUYRKSA-N
MW347.32 g/mol
LogP0.32
Rot. Bonds5

About methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 10914984) has the molecular formula C13H14FNO7S and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID10914984
Molecular FormulaC13H14FNO7S
Molecular Weight347.32 g/mol
Exact Mass347.05
IUPAC Namemethyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCOC(=O)C1=[N+]([O-])O[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO7S/c1-20-13(16)12-11(8-3-5-9(14)6-4-8)10(22-15(12)17)7-21-23(2,18)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyLEQBBRIDPJJLAB-QWRGUYRKSA-N
XLogP0.32
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 10914984) is methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is COC(=O)C1=[N+]([O-])O[C@@H](COS(C)(=O)=O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is LEQBBRIDPJJLAB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14FNO7S/c1-20-13(16)12-11(8-3-5-9(14)6-4-8)10(22-15(12)17)7-21-23(2,18)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 347.32 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(4-fluorophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 10914984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).