6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O4S — CID 11475562

IUPAC6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H12ClF3O4S/c1-27-11-4-2-10(3-5-11)25-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeyMUZGBOYVBZWMSS-UHFFFAOYSA-N
MW416.80 g/mol
LogP5.65
Rot. Bonds4

About 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11475562) has the molecular formula C18H12ClF3O4S and a molecular weight of 416.80 g/mol. Its IUPAC name is 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11475562
Molecular FormulaC18H12ClF3O4S
Molecular Weight416.80 g/mol
Exact Mass416.01
IUPAC Name6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCSc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H12ClF3O4S/c1-27-11-4-2-10(3-5-11)25-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeyMUZGBOYVBZWMSS-UHFFFAOYSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.80
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11475562) is 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CSc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)cc1.
What is the InChIKey of 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is MUZGBOYVBZWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4S/c1-27-11-4-2-10(3-5-11)25-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-8,16H,1H3,(H,23,24).
What are the key properties of 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 416.80 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11475562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).