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

C18H18FNO5S — CID 90189983

IUPAC[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(Cc3ccc(F)cc3)C(=O)O2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-2-8-17(9-3-13)26(22,23)24-12-16-11-20(18(21)25-16)10-14-4-6-15(19)7-5-14/h2-9,16H,10-12H2,1H3
InChIKeyMYEBRYASZQIGLK-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.86
Rot. Bonds6

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

[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90189983) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID90189983
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(Cc3ccc(F)cc3)C(=O)O2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-2-8-17(9-3-13)26(22,23)24-12-16-11-20(18(21)25-16)10-14-4-6-15(19)7-5-14/h2-9,16H,10-12H2,1H3
InChIKeyMYEBRYASZQIGLK-UHFFFAOYSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
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-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 90189983) is [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(Cc3ccc(F)cc3)C(=O)O2)cc1.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MYEBRYASZQIGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-13-2-8-17(9-3-13)26(22,23)24-12-16-11-20(18(21)25-16)10-14-4-6-15(19)7-5-14/h2-9,16H,10-12H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 379.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).