8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H10F8O3S — CID 118222220

IUPAC8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H10F8O3S/c1-2-6-3-8(25(17,18,19,20)21)4-7-5-9(12(22)23)11(13(14,15)16)24-10(6)7/h3-5,11H,2H2,1H3,(H,22,23)
InChIKeyLFEYXCXOYJHQMW-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.70
Rot. Bonds3

About 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 118222220) has the molecular formula C13H10F8O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID118222220
Molecular FormulaC13H10F8O3S
Molecular Weight398.27 g/mol
Exact Mass398.02
IUPAC Name8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H10F8O3S/c1-2-6-3-8(25(17,18,19,20)21)4-7-5-9(12(22)23)11(13(14,15)16)24-10(6)7/h3-5,11H,2H2,1H3,(H,22,23)
InChIKeyLFEYXCXOYJHQMW-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 118222220) is 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LFEYXCXOYJHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F8O3S/c1-2-6-3-8(25(17,18,19,20)21)4-7-5-9(12(22)23)11(13(14,15)16)24-10(6)7/h3-5,11H,2H2,1H3,(H,22,23).
What are the key properties of 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 398.27 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 118222220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).