6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C12H8ClF3O3S — CID 58934547

IUPAC6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3S/c1-20-8-4-6(13)2-5-3-7(11(17)18)10(12(14,15)16)19-9(5)8/h2-4,10H,1H3,(H,17,18)
InChIKeyGVADGXVEHCFGRQ-UHFFFAOYSA-N
MW324.71 g/mol
LogP3.85
Rot. Bonds2

About 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934547) has the molecular formula C12H8ClF3O3S and a molecular weight of 324.71 g/mol. Its IUPAC name is 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934547
Molecular FormulaC12H8ClF3O3S
Molecular Weight324.71 g/mol
Exact Mass323.98
IUPAC Name6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C12H8ClF3O3S/c1-20-8-4-6(13)2-5-3-7(11(17)18)10(12(14,15)16)19-9(5)8/h2-4,10H,1H3,(H,17,18)
InChIKeyGVADGXVEHCFGRQ-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934547) is 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CSc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is GVADGXVEHCFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O3S/c1-20-8-4-6(13)2-5-3-7(11(17)18)10(12(14,15)16)19-9(5)8/h2-4,10H,1H3,(H,17,18).
What are the key properties of 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 324.71 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).