[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate

C12H13NO4S — CID 87961251

IUPAC[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(c1ccccc1)c1cnco1
InChIInChI=1S/C12H13NO4S/c1-18(14,15)17-8-11(12-7-13-9-16-12)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3
InChIKeyLHAQFPXKANTAOD-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.78
Rot. Bonds5

About [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate

[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate (PubChem CID 87961251) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate
PubChem CID87961251
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(c1ccccc1)c1cnco1
InChIInChI=1S/C12H13NO4S/c1-18(14,15)17-8-11(12-7-13-9-16-12)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3
InChIKeyLHAQFPXKANTAOD-UHFFFAOYSA-N
XLogP1.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.78
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-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate?
The IUPAC name of [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate (CID 87961251) is [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate?
The canonical SMILES for [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate is CS(=O)(=O)OCC(c1ccccc1)c1cnco1.
What is the InChIKey of [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate?
The InChIKey is LHAQFPXKANTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(14,15)17-8-11(12-7-13-9-16-12)10-5-3-2-4-6-10/h2-7,9,11H,8H2,1H3.
What are the key properties of [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate?
[2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate has a molecular weight of 267.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-oxazol-5-yl)-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 87961251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).