3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid

C13H13NO5S — CID 60874395

IUPAC3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cnoc2)c1C
InChIInChI=1S/C13H13NO5S/c1-8-3-11(13(15)16)4-12(9(8)2)20(17,18)7-10-5-14-19-6-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLQWQXOMXOBKDAU-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.96
Rot. Bonds4

About 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid

3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 60874395) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID60874395
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cnoc2)c1C
InChIInChI=1S/C13H13NO5S/c1-8-3-11(13(15)16)4-12(9(8)2)20(17,18)7-10-5-14-19-6-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLQWQXOMXOBKDAU-UHFFFAOYSA-N
XLogP1.96
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid (CID 60874395) is 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Cc2cnoc2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is LQWQXOMXOBKDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8-3-11(13(15)16)4-12(9(8)2)20(17,18)7-10-5-14-19-6-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid?
3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 60874395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).