3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid

C12H11NO6S — CID 117478784

IUPAC3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)on2)cc1S(C)(=O)=O
InChIInChI=1S/C12H11NO6S/c1-18-9-4-3-7(5-11(9)20(2,16)17)8-6-10(12(14)15)19-13-8/h3-6H,1-2H3,(H,14,15)
InChIKeyOVLWTFCPDHUMQN-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.45
Rot. Bonds4

About 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid

3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117478784) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117478784
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)on2)cc1S(C)(=O)=O
InChIInChI=1S/C12H11NO6S/c1-18-9-4-3-7(5-11(9)20(2,16)17)8-6-10(12(14)15)19-13-8/h3-6H,1-2H3,(H,14,15)
InChIKeyOVLWTFCPDHUMQN-UHFFFAOYSA-N
XLogP1.45
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[4-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453436
3-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490575
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67512931
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117467353

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117478784) is 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)on2)cc1S(C)(=O)=O.
What is the InChIKey of 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is OVLWTFCPDHUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S/c1-18-9-4-3-7(5-11(9)20(2,16)17)8-6-10(12(14)15)19-13-8/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117478784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).