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

C12H9F2NO5S — CID 103198970

IUPAC4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1
InChIInChI=1S/C12H9F2NO5S/c1-21(18,19)7-4-2-6(3-5-7)11-15-8(10(13)14)9(20-11)12(16)17/h2-5,10H,1H3,(H,16,17)
InChIKeyIMSAMQVPLUWCMP-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.38
Rot. Bonds4

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

4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198970) has the molecular formula C12H9F2NO5S and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198970
Molecular FormulaC12H9F2NO5S
Molecular Weight317.27 g/mol
Exact Mass317.02
IUPAC Name4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1
InChIInChI=1S/C12H9F2NO5S/c1-21(18,19)7-4-2-6(3-5-7)11-15-8(10(13)14)9(20-11)12(16)17/h2-5,10H,1H3,(H,16,17)
InChIKeyIMSAMQVPLUWCMP-UHFFFAOYSA-N
XLogP2.38
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198823
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
CID 103198964
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972
5-ethoxy-2-(4-methylsulfonylphenyl)-1,3-oxazole-4-carboxylic acid
CID 62884828
2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107953427
5-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxylic acid
CID 80502864
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid (CID 103198970) is 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid is CS(=O)(=O)c1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1.
What is the InChIKey of 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is IMSAMQVPLUWCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO5S/c1-21(18,19)7-4-2-6(3-5-7)11-15-8(10(13)14)9(20-11)12(16)17/h2-5,10H,1H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).