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

C19H17NO5S — CID 37135590

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C19H17NO5S/c1-13-8-9-16(26(2,22)23)11-17(13)19(21)24-12-15-10-18(20-25-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMJWUKAXGTQSUKN-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.41
Rot. Bonds5

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

(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 37135590) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID37135590
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C19H17NO5S/c1-13-8-9-16(26(2,22)23)11-17(13)19(21)24-12-15-10-18(20-25-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMJWUKAXGTQSUKN-UHFFFAOYSA-N
XLogP3.41
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
(3-phenyl-1,2-oxazol-5-yl)methyl cyclopenta-1,3-diene-1-carboxylate
CID 130348153
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 30036525
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
CID 47073636
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate (CID 37135590) is (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is MJWUKAXGTQSUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-13-8-9-16(26(2,22)23)11-17(13)19(21)24-12-15-10-18(20-25-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate?
(3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 371.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 37135590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).