6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C18H14ClF3O4S — CID 22639049

IUPAC6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Sc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H14ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-5,7-8,12,16H,6H2,1H3,(H,23,24)
InChIKeySLZTZCGPYYHYJL-UHFFFAOYSA-N
MW418.82 g/mol
LogP5.07
Rot. Bonds4

About 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639049) has the molecular formula C18H14ClF3O4S and a molecular weight of 418.82 g/mol. Its IUPAC name is 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639049
Molecular FormulaC18H14ClF3O4S
Molecular Weight418.82 g/mol
Exact Mass418.03
IUPAC Name6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Sc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C18H14ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-5,7-8,12,16H,6H2,1H3,(H,23,24)
InChIKeySLZTZCGPYYHYJL-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639063
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
6-chloro-7-(2,4-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639060
7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639021
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639006
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638982
8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638892
6-sulfamoyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638889

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639049) is 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1ccc(Sc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)cc1.
What is the InChIKey of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SLZTZCGPYYHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O4S/c1-25-10-2-4-11(5-3-10)27-15-8-14-9(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h2-5,7-8,12,16H,6H2,1H3,(H,23,24).
What are the key properties of 6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 418.82 g/mol, XLogP of 5.07, 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-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).