2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid

C12H6F6O3S — CID 174385792

IUPAC2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=CC(SC(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C12H6F6O3S/c13-11(14,15)10(22-12(16,17)18)4-3-6-5-7(9(19)20)1-2-8(6)21-10/h1-5H,(H,19,20)
InChIKeyCGFKDOMQKGLUFA-UHFFFAOYSA-N
MW344.23 g/mol
LogP4.30
Rot. Bonds2

About 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid

2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid (PubChem CID 174385792) has the molecular formula C12H6F6O3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid
PubChem CID174385792
Molecular FormulaC12H6F6O3S
Molecular Weight344.23 g/mol
Exact Mass343.99
IUPAC Name2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=CC(SC(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C12H6F6O3S/c13-11(14,15)10(22-12(16,17)18)4-3-6-5-7(9(19)20)1-2-8(6)21-10/h1-5H,(H,19,20)
InChIKeyCGFKDOMQKGLUFA-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid (CID 174385792) is 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid is O=C(O)c1ccc2c(c1)C=CC(SC(F)(F)F)(C(F)(F)F)O2.
What is the InChIKey of 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid?
The InChIKey is CGFKDOMQKGLUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O3S/c13-11(14,15)10(22-12(16,17)18)4-3-6-5-7(9(19)20)1-2-8(6)21-10/h1-5H,(H,19,20).
What are the key properties of 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid?
2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid has a molecular weight of 344.23 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2-(trifluoromethylsulfanyl)chromene-6-carboxylic acid is sourced from PubChem (CID 174385792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).