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

C14H15NO5S — CID 43440370

IUPAC2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCc1noc(C)c1CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAQVSYPACWBDRMI-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.89
Rot. Bonds5

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

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid (PubChem CID 43440370) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
PubChem CID43440370
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCc1noc(C)c1CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAQVSYPACWBDRMI-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
CID 82165506
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440371
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
CID 82180799
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 107043081
2-[4-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]acetic acid
CID 43440462
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid (CID 43440370) is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid is Cc1noc(C)c1CS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The InChIKey is AQVSYPACWBDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-13(10(2)20-15-9)8-21(18,19)12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid?
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 43440370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).