2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate

C13H16FNO5S — CID 87281379

IUPAC2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate
SMILESCc1ccc(N2CC(CCOS(C)(=O)=O)OC2=O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-9-3-4-10(7-12(9)14)15-8-11(20-13(15)16)5-6-19-21(2,17)18/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyXHWSEHZWYGEDGU-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.83
Rot. Bonds5

About 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate

2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate (PubChem CID 87281379) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate
PubChem CID87281379
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate
SMILESCc1ccc(N2CC(CCOS(C)(=O)=O)OC2=O)cc1F
InChIInChI=1S/C13H16FNO5S/c1-9-3-4-10(7-12(9)14)15-8-11(20-13(15)16)5-6-19-21(2,17)18/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyXHWSEHZWYGEDGU-UHFFFAOYSA-N
XLogP1.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.83
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

[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 25133625
[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90700530
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22625666
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918
(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10411371
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate (CID 87281379) is 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate is Cc1ccc(N2CC(CCOS(C)(=O)=O)OC2=O)cc1F.
What is the InChIKey of 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
The InChIKey is XHWSEHZWYGEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-9-3-4-10(7-12(9)14)15-8-11(20-13(15)16)5-6-19-21(2,17)18/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate?
2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate has a molecular weight of 317.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 87281379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).