4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid

C9H4F3NO3S — CID 118806650

IUPAC4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(SC(F)(F)F)cccc2o1
InChIInChI=1S/C9H4F3NO3S/c10-9(11,12)17-5-3-1-2-4-6(5)13-7(16-4)8(14)15/h1-3H,(H,14,15)
InChIKeyCNXRJUCQPZCEMM-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.14
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid

4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid (PubChem CID 118806650) has the molecular formula C9H4F3NO3S and a molecular weight of 263.20 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid
PubChem CID118806650
Molecular FormulaC9H4F3NO3S
Molecular Weight263.20 g/mol
Exact Mass262.99
IUPAC Name4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(SC(F)(F)F)cccc2o1
InChIInChI=1S/C9H4F3NO3S/c10-9(11,12)17-5-3-1-2-4-6(5)13-7(16-4)8(14)15/h1-3H,(H,14,15)
InChIKeyCNXRJUCQPZCEMM-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid (CID 118806650) is 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2c(SC(F)(F)F)cccc2o1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is CNXRJUCQPZCEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO3S/c10-9(11,12)17-5-3-1-2-4-6(5)13-7(16-4)8(14)15/h1-3H,(H,14,15).
What are the key properties of 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid?
4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 263.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 118806650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).