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

C17H16FNO5S — CID 18980597

IUPAC[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIInChI=1S/C17H16FNO5S/c1-12-5-7-16(8-6-12)25(21,22)23-11-15-10-19(17(20)24-15)14-4-2-3-13(18)9-14/h2-9,15H,10-11H2,1H3
InChIKeyVSIMNIVRCPKOTG-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.86
Rot. Bonds5

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

[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 18980597) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID18980597
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIInChI=1S/C17H16FNO5S/c1-12-5-7-16(8-6-12)25(21,22)23-11-15-10-19(17(20)24-15)14-4-2-3-13(18)9-14/h2-9,15H,10-11H2,1H3
InChIKeyVSIMNIVRCPKOTG-UHFFFAOYSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.86
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 [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 18980597) is [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(c3cccc(F)c3)C(=O)O2)cc1.
What is the InChIKey of [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VSIMNIVRCPKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-12-5-7-16(8-6-12)25(21,22)23-11-15-10-19(17(20)24-15)14-4-2-3-13(18)9-14/h2-9,15H,10-11H2,1H3.
What are the key properties of [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 365.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).