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

C11H11F2NO4S — CID 91144879

IUPAC[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(F)c(F)c2)NO1
InChIInChI=1S/C11H11F2NO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-5,8,14H,6H2,1H3
InChIKeyUQTGKRZGNXKAHL-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.19
Rot. Bonds4

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

[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 91144879) has the molecular formula C11H11F2NO4S and a molecular weight of 291.28 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID91144879
Molecular FormulaC11H11F2NO4S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(F)c(F)c2)NO1
InChIInChI=1S/C11H11F2NO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-5,8,14H,6H2,1H3
InChIKeyUQTGKRZGNXKAHL-UHFFFAOYSA-N
XLogP1.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91204558
[3-(3-Fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91242729
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91595047
(6aR)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 2212523
(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 2212524
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 57159829
2-(1-Phenylethenylamino)oxyethyl methanesulfonate
CID 91310018
[3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91548938

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (CID 91144879) is [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1C=C(c2ccc(F)c(F)c2)NO1.
What is the InChIKey of [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is UQTGKRZGNXKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-5,8,14H,6H2,1H3.
What are the key properties of [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 291.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 91144879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).