2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid

C14H15NO5S — CID 94805166

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
SMILESCc1noc(C)c1CS(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyIZXMTAPNOHBDAN-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.10
Rot. Bonds5

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid (PubChem CID 94805166) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
PubChem CID94805166
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
SMILESCc1noc(C)c1CS(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyIZXMTAPNOHBDAN-UHFFFAOYSA-N
XLogP2.10
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
N-(2,6-diethylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]acetamide
CID 86925946
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110731013
1-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]ethanol
CID 47559752
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
CID 46398466
2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
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
4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonylmethyl]-3,5-dimethyl-1,2-oxazole
CID 55573866
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
CID 120699128

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid (CID 94805166) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid is Cc1noc(C)c1CS(=O)(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid?
The InChIKey is IZXMTAPNOHBDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid is sourced from PubChem (CID 94805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).