3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol

C13H15NO4S — CID 22221077

IUPAC3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2oncc2CCCO)cc1
InChIInChI=1S/C13H15NO4S/c1-19(16,17)12-6-4-10(5-7-12)13-11(3-2-8-15)9-14-18-13/h4-7,9,15H,2-3,8H2,1H3
InChIKeyQGKXMFFRLZEVEA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.67
Rot. Bonds5

About 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol

3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol (PubChem CID 22221077) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol
PubChem CID22221077
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2oncc2CCCO)cc1
InChIInChI=1S/C13H15NO4S/c1-19(16,17)12-6-4-10(5-7-12)13-11(3-2-8-15)9-14-18-13/h4-7,9,15H,2-3,8H2,1H3
InChIKeyQGKXMFFRLZEVEA-UHFFFAOYSA-N
XLogP1.67
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol?
The IUPAC name of 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol (CID 22221077) is 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol is CS(=O)(=O)c1ccc(-c2oncc2CCCO)cc1.
What is the InChIKey of 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol?
The InChIKey is QGKXMFFRLZEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-19(16,17)12-6-4-10(5-7-12)13-11(3-2-8-15)9-14-18-13/h4-7,9,15H,2-3,8H2,1H3.
What are the key properties of 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol?
3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol has a molecular weight of 281.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol is sourced from PubChem (CID 22221077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).