methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate

C13H15NO5S — CID 57106591

IUPACmethyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=CCON2)c1C
InChIInChI=1S/C13H15NO5S/c1-8-9(13(15)18-2)4-5-11(20(3,16)17)12(8)10-6-7-19-14-10/h4-6,14H,7H2,1-3H3
InChIKeyFCQKUDJMRGHQTC-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.06
Rot. Bonds3

About methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate

methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate (PubChem CID 57106591) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate
PubChem CID57106591
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(C2=CCON2)c1C
InChIInChI=1S/C13H15NO5S/c1-8-9(13(15)18-2)4-5-11(20(3,16)17)12(8)10-6-7-19-14-10/h4-6,14H,7H2,1-3H3
InChIKeyFCQKUDJMRGHQTC-UHFFFAOYSA-N
XLogP1.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate?
The IUPAC name of methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate (CID 57106591) is methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(C2=CCON2)c1C.
What is the InChIKey of methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate?
The InChIKey is FCQKUDJMRGHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8-9(13(15)18-2)4-5-11(20(3,16)17)12(8)10-6-7-19-14-10/h4-6,14H,7H2,1-3H3.
What are the key properties of methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate?
methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate has a molecular weight of 297.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate is sourced from PubChem (CID 57106591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).