(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate

C14H15NO5S — CID 31801590

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCc1cc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)on1
InChIInChI=1S/C14H15NO5S/c1-10-7-13(20-15-10)8-19-14(16)12-5-3-11(4-6-12)9-21(2,17)18/h3-7H,8-9H2,1-2H3
InChIKeyFCAARJVVIXDOLP-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.88
Rot. Bonds5

About (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 31801590) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID31801590
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCc1cc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)on1
InChIInChI=1S/C14H15NO5S/c1-10-7-13(20-15-10)8-19-14(16)12-5-3-11(4-6-12)9-21(2,17)18/h3-7H,8-9H2,1-2H3
InChIKeyFCAARJVVIXDOLP-UHFFFAOYSA-N
XLogP1.88
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473
(3-methyl-1,2-oxazol-5-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate
CID 18141838
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-sulfamoylbenzoate
CID 32709670
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dimethoxybenzoate
CID 18099550
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 33084402
(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 35513152
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55730894
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate (CID 31801590) is (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate is Cc1cc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is FCAARJVVIXDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-10-7-13(20-15-10)8-19-14(16)12-5-3-11(4-6-12)9-21(2,17)18/h3-7H,8-9H2,1-2H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 309.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 31801590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).