3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid

C14H15NO5S — CID 81435987

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1noc(C)c1CS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H15NO5S/c1-8-11(14(16)17)5-4-6-13(8)21(18,19)7-12-9(2)15-20-10(12)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeySCKYKJILKFHLEM-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.27
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid (PubChem CID 81435987) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
PubChem CID81435987
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1noc(C)c1CS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H15NO5S/c1-8-11(14(16)17)5-4-6-13(8)21(18,19)7-12-9(2)15-20-10(12)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeySCKYKJILKFHLEM-UHFFFAOYSA-N
XLogP2.27
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81436970
2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 81444629
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81443955
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
CID 82165506
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861
3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid
CID 63112767
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid (CID 81435987) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid is Cc1noc(C)c1CS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid?
The InChIKey is SCKYKJILKFHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-8-11(14(16)17)5-4-6-13(8)21(18,19)7-12-9(2)15-20-10(12)3/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 81435987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).