4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid

C11H5F3O4S — CID 69489926

IUPAC4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C11H5F3O4S/c12-11(13,14)19-5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-4H,(H,16,17)
InChIKeyGEOHJZUDHBBXMH-UHFFFAOYSA-N
MW290.22 g/mol
LogP3.10
Rot. Bonds2

About 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid

4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid (PubChem CID 69489926) has the molecular formula C11H5F3O4S and a molecular weight of 290.22 g/mol. Its IUPAC name is 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
PubChem CID69489926
Molecular FormulaC11H5F3O4S
Molecular Weight290.22 g/mol
Exact Mass289.99
IUPAC Name4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C11H5F3O4S/c12-11(13,14)19-5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-4H,(H,16,17)
InChIKeyGEOHJZUDHBBXMH-UHFFFAOYSA-N
XLogP3.10
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
CID 69490155
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732
4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
CID 170479306
6-bromo-7-formyl-4-oxochromene-2-carboxylic acid
CID 156537186
6-fluoro-4-oxochromene-2-carboxylate
CID 6951269
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid?
The IUPAC name of 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid (CID 69489926) is 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid?
The InChIKey is GEOHJZUDHBBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O4S/c12-11(13,14)19-5-1-2-8-6(3-5)7(15)4-9(18-8)10(16)17/h1-4H,(H,16,17).
What are the key properties of 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid?
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid has a molecular weight of 290.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid is sourced from PubChem (CID 69489926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).