[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate

C11H11BrFNO3S — CID 142219286

IUPAC[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate
SMILESCS(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H11BrFNO3S/c1-18(15)16-6-8-5-11(14-17-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3
InChIKeyIJXSNKDJLVPIRM-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.39
Rot. Bonds4

About [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate

[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate (PubChem CID 142219286) has the molecular formula C11H11BrFNO3S and a molecular weight of 336.18 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate.

Molecular Properties

Compound Name[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate
PubChem CID142219286
Molecular FormulaC11H11BrFNO3S
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate
SMILESCS(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H11BrFNO3S/c1-18(15)16-6-8-5-11(14-17-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3
InChIKeyIJXSNKDJLVPIRM-UHFFFAOYSA-N
XLogP2.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate (CID 142219286) is [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate is CS(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate?
The InChIKey is IJXSNKDJLVPIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3S/c1-18(15)16-6-8-5-11(14-17-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3.
What are the key properties of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate?
[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate has a molecular weight of 336.18 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfinate is sourced from PubChem (CID 142219286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).