[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C17H15FN4O5S — CID 11661419

IUPAC[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1
InChIInChI=1S/C17H15FN4O5S/c1-28(24,25)26-10-12-9-21(17(23)27-12)11-6-7-15(13(18)8-11)22-16-5-3-2-4-14(16)19-20-22/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyQTCNSHMYSZOHRK-GFCCVEGCSA-N
MW406.40 g/mol
LogP1.86
Rot. Bonds5

About [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 11661419) has the molecular formula C17H15FN4O5S and a molecular weight of 406.40 g/mol. Its IUPAC name is [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID11661419
Molecular FormulaC17H15FN4O5S
Molecular Weight406.40 g/mol
Exact Mass406.07
IUPAC Name[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1
InChIInChI=1S/C17H15FN4O5S/c1-28(24,25)26-10-12-9-21(17(23)27-12)11-6-7-15(13(18)8-11)22-16-5-3-2-4-14(16)19-20-22/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyQTCNSHMYSZOHRK-GFCCVEGCSA-N
XLogP1.86
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 11661419) is [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is QTCNSHMYSZOHRK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15FN4O5S/c1-28(24,25)26-10-12-9-21(17(23)27-12)11-6-7-15(13(18)8-11)22-16-5-3-2-4-14(16)19-20-22/h2-8,12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 406.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 11661419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).