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

C13H14F3NO5S — CID 15158314

IUPAC2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C13H14F3NO5S/c1-23(19,20)21-6-5-11-8-17(12(18)22-11)10-4-2-3-9(7-10)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3
InChIKeyXWOVBGPAOUXSQS-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.40
Rot. Bonds5

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

2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate (PubChem CID 15158314) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate
PubChem CID15158314
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C13H14F3NO5S/c1-23(19,20)21-6-5-11-8-17(12(18)22-11)10-4-2-3-9(7-10)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3
InChIKeyXWOVBGPAOUXSQS-UHFFFAOYSA-N
XLogP2.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.40
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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Related Compounds

5-((((Methylamino)carbonyl)oxy)methyl)-3-(3-(trifluoromethyl)phenyl)-2-oxazolidinone
CID 198478
2-Oxazolidinone, 5-hydroxymethyl-3-(m-trifluoromethylphenyl)-, carbamate
CID 207131
3-[4-(Trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 11837255
(6S)-14-methyl-9-methylsulfonyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529146
3-(3-Methylphenyl)-1,3-oxazolidin-2-one
CID 21606475
Methyl N-(methylsulfonyl)-N-[3-(trifluoromethyl)phenyl]glycinate
CID 846852
3-[3,5-Bis(trifluoromethyl)phenyl]-5-ethenyl-1,3-oxazolidin-2-one
CID 10496252
(4R)-4-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 10355190
[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10979109
4-Ethyl-3-[2-(trifluoromethanesulfonylamino)benzyl]-2-oxazolidinone
CID 11667497
[3-(4-Fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
5-[[(Methylsulfonyl)oxy]methyl]-3-[3-(trifluoromethyl)phenyl]-2-oxazolidinone
CID 14368945

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate (CID 15158314) is 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CN(c2cccc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The InChIKey is XWOVBGPAOUXSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-23(19,20)21-6-5-11-8-17(12(18)22-11)10-4-2-3-9(7-10)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate has a molecular weight of 353.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 15158314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).