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

C11H11FINO4S — CID 91242729

IUPAC[3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(I)c(F)c2)NO1
InChIInChI=1S/C11H11FINO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-10(13)9(12)4-7/h2-5,8,14H,6H2,1H3
InChIKeyOKGZRJWNGZQGTR-UHFFFAOYSA-N
MW399.18 g/mol
LogP1.65
Rot. Bonds4

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

[3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 91242729) has the molecular formula C11H11FINO4S and a molecular weight of 399.18 g/mol. Its IUPAC name is [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID91242729
Molecular FormulaC11H11FINO4S
Molecular Weight399.18 g/mol
Exact Mass398.94
IUPAC Name[3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(I)c(F)c2)NO1
InChIInChI=1S/C11H11FINO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-10(13)9(12)4-7/h2-5,8,14H,6H2,1H3
InChIKeyOKGZRJWNGZQGTR-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-Fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91060512
[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91144879
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
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-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (CID 91242729) is [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1C=C(c2ccc(I)c(F)c2)NO1.
What is the InChIKey of [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is OKGZRJWNGZQGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FINO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-10(13)9(12)4-7/h2-5,8,14H,6H2,1H3.
What are the key properties of [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
[3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 399.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-iodophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 91242729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).