[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate

C12H12F3NO5S — CID 14368945

IUPAC[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C12H12F3NO5S/c1-22(18,19)20-7-10-6-16(11(17)21-10)9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyLHTTZFSTOSZQAQ-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.01
Rot. Bonds4

About [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate

[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 14368945) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID14368945
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C12H12F3NO5S/c1-22(18,19)20-7-10-6-16(11(17)21-10)9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyLHTTZFSTOSZQAQ-UHFFFAOYSA-N
XLogP2.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 14368945) is [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is LHTTZFSTOSZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c1-22(18,19)20-7-10-6-16(11(17)21-10)9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3.
What are the key properties of [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 339.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 14368945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).