methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate

C11H8F3NO4S — CID 87713513

IUPACmethyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H8F3NO4S/c1-18-20(16,17)5-7-4-10(15-19-7)6-2-8(12)11(14)9(13)3-6/h2-4H,5H2,1H3
InChIKeyUMVBETSVCXTXAL-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.24
Rot. Bonds4

About methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate

methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate (PubChem CID 87713513) has the molecular formula C11H8F3NO4S and a molecular weight of 307.25 g/mol. Its IUPAC name is methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate
PubChem CID87713513
Molecular FormulaC11H8F3NO4S
Molecular Weight307.25 g/mol
Exact Mass307.01
IUPAC Namemethyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H8F3NO4S/c1-18-20(16,17)5-7-4-10(15-19-7)6-2-8(12)11(14)9(13)3-6/h2-4H,5H2,1H3
InChIKeyUMVBETSVCXTXAL-UHFFFAOYSA-N
XLogP2.24
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate?
The IUPAC name of methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate (CID 87713513) is methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate.
What is the SMILES notation for methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate?
The canonical SMILES for methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate is COS(=O)(=O)Cc1cc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate?
The InChIKey is UMVBETSVCXTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S/c1-18-20(16,17)5-7-4-10(15-19-7)6-2-8(12)11(14)9(13)3-6/h2-4H,5H2,1H3.
What are the key properties of methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate?
methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]methanesulfonate is sourced from PubChem (CID 87713513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).