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

C13H10ClF3O3S — CID 11221451

IUPAC6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCSc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3S/c1-2-21-10-5-9-6(4-8(10)14)3-7(12(18)19)11(20-9)13(15,16)17/h3-5,11H,2H2,1H3,(H,18,19)
InChIKeyVCQZTZOHIGEKJB-UHFFFAOYSA-N
MW338.73 g/mol
LogP4.24
Rot. Bonds3

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

6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11221451) has the molecular formula C13H10ClF3O3S and a molecular weight of 338.73 g/mol. Its IUPAC name is 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11221451
Molecular FormulaC13H10ClF3O3S
Molecular Weight338.73 g/mol
Exact Mass338.00
IUPAC Name6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCSc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3S/c1-2-21-10-5-9-6(4-8(10)14)3-7(12(18)19)11(20-9)13(15,16)17/h3-5,11H,2H2,1H3,(H,18,19)
InChIKeyVCQZTZOHIGEKJB-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11221451) is 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCSc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VCQZTZOHIGEKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3S/c1-2-21-10-5-9-6(4-8(10)14)3-7(12(18)19)11(20-9)13(15,16)17/h3-5,11H,2H2,1H3,(H,18,19).
What are the key properties of 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 338.73 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11221451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).