6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C16H11ClF3NO4S — CID 22639063

IUPAC6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Sc3cccc[n+]3[O-])cc2OC1C(F)(F)F
InChIInChI=1S/C16H11ClF3NO4S/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)25-11(8)7-12(10)26-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23)
InChIKeyLLQJJSMMPYRXEK-UHFFFAOYSA-N
MW405.78 g/mol
LogP3.69
Rot. Bonds3

About 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639063) has the molecular formula C16H11ClF3NO4S and a molecular weight of 405.78 g/mol. Its IUPAC name is 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639063
Molecular FormulaC16H11ClF3NO4S
Molecular Weight405.78 g/mol
Exact Mass405.00
IUPAC Name6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Sc3cccc[n+]3[O-])cc2OC1C(F)(F)F
InChIInChI=1S/C16H11ClF3NO4S/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)25-11(8)7-12(10)26-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23)
InChIKeyLLQJJSMMPYRXEK-UHFFFAOYSA-N
XLogP3.69
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639049
6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638857
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
6-sulfamoyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638889
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037
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
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
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036
6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639065
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 10269293

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639063) is 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Sc3cccc[n+]3[O-])cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is LLQJJSMMPYRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO4S/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)25-11(8)7-12(10)26-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23).
What are the key properties of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 405.78 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).