2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid

C13H13NO5S — CID 18694858

IUPAC2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid
SMILESCc1cc(-c2c(S(C)(=O)=O)ccc(C(=O)O)c2C)on1
InChIInChI=1S/C13H13NO5S/c1-7-6-10(19-14-7)12-8(2)9(13(15)16)4-5-11(12)20(3,17)18/h4-6H,1-3H3,(H,15,16)
InChIKeyMQFLYUJZVQQRAQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.06
Rot. Bonds3

About 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid

2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid (PubChem CID 18694858) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid
PubChem CID18694858
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid
SMILESCc1cc(-c2c(S(C)(=O)=O)ccc(C(=O)O)c2C)on1
InChIInChI=1S/C13H13NO5S/c1-7-6-10(19-14-7)12-8(2)9(13(15)16)4-5-11(12)20(3,17)18/h4-6H,1-3H3,(H,15,16)
InChIKeyMQFLYUJZVQQRAQ-UHFFFAOYSA-N
XLogP2.06
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid (CID 18694858) is 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid is Cc1cc(-c2c(S(C)(=O)=O)ccc(C(=O)O)c2C)on1.
What is the InChIKey of 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid?
The InChIKey is MQFLYUJZVQQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-7-6-10(19-14-7)12-8(2)9(13(15)16)4-5-11(12)20(3,17)18/h4-6H,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid?
2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid has a molecular weight of 295.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 18694858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).