[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate

C21H14F3NO4S — CID 166985609

IUPAC[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14F3NO4S/c22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24/h1-11,19H,12H2
InChIKeyFNDLBNAZQLPZAU-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.39
Rot. Bonds5

About [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate

[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 166985609) has the molecular formula C21H14F3NO4S and a molecular weight of 433.41 g/mol. Its IUPAC name is [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate
PubChem CID166985609
Molecular FormulaC21H14F3NO4S
Molecular Weight433.41 g/mol
Exact Mass433.06
IUPAC Name[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14F3NO4S/c22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24/h1-11,19H,12H2
InChIKeyFNDLBNAZQLPZAU-UHFFFAOYSA-N
XLogP4.39
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.39
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 [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate (CID 166985609) is [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is FNDLBNAZQLPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4S/c22-14-6-10-16(11-7-14)30(26,27)29-15-8-4-13(5-9-15)19-12-28-21(25-19)20-17(23)2-1-3-18(20)24/h1-11,19H,12H2.
What are the key properties of [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate?
[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 433.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 166985609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).