2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

C19H15F3O3S — CID 142774341

IUPAC2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCSc1ccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)cc1
InChIInChI=1S/C19H15F3O3S/c1-2-26-14-9-7-13(8-10-14)18(19(20,21)22)15(17(23)24)11-12-5-3-4-6-16(12)25-18/h3-11H,2H2,1H3,(H,23,24)
InChIKeyQZTSYBOEMRLZND-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.12
Rot. Bonds4

About 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 142774341) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID142774341
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCSc1ccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)cc1
InChIInChI=1S/C19H15F3O3S/c1-2-26-14-9-7-13(8-10-14)18(19(20,21)22)15(17(23)24)11-12-5-3-4-6-16(12)25-18/h3-11H,2H2,1H3,(H,23,24)
InChIKeyQZTSYBOEMRLZND-UHFFFAOYSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 142774341) is 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is CCSc1ccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is QZTSYBOEMRLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c1-2-26-14-9-7-13(8-10-14)18(19(20,21)22)15(17(23)24)11-12-5-3-4-6-16(12)25-18/h3-11H,2H2,1H3,(H,23,24).
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 142774341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).