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

C17H15F2NO4S — CID 15334507

IUPAC[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C17H15F2NO4S/c1-11-5-7-13(8-6-11)25(21,22)24-10-12-9-23-17(20-12)16-14(18)3-2-4-15(16)19/h2-8,12H,9-10H2,1H3
InChIKeyOUYWAAACKIGVKE-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.82
Rot. Bonds5

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

[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15334507) has the molecular formula C17H15F2NO4S and a molecular weight of 367.37 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID15334507
Molecular FormulaC17H15F2NO4S
Molecular Weight367.37 g/mol
Exact Mass367.07
IUPAC Name[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C17H15F2NO4S/c1-11-5-7-13(8-6-11)25(21,22)24-10-12-9-23-17(20-12)16-14(18)3-2-4-15(16)19/h2-8,12H,9-10H2,1H3
InChIKeyOUYWAAACKIGVKE-UHFFFAOYSA-N
XLogP2.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.82
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 [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (CID 15334507) is [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OUYWAAACKIGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4S/c1-11-5-7-13(8-6-11)25(21,22)24-10-12-9-23-17(20-12)16-14(18)3-2-4-15(16)19/h2-8,12H,9-10H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 367.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15334507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).