5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C16H12F5NO3S — CID 21282461

IUPAC5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C(F)(F)F)nc(C(F)F)c1S(=O)c1ccccc1
InChIInChI=1S/C16H12F5NO3S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)26(25)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyOWDBAXQBXGRQBS-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.47
Rot. Bonds5

About 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282461) has the molecular formula C16H12F5NO3S and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282461
Molecular FormulaC16H12F5NO3S
Molecular Weight393.33 g/mol
Exact Mass393.05
IUPAC Name5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C(F)(F)F)nc(C(F)F)c1S(=O)c1ccccc1
InChIInChI=1S/C16H12F5NO3S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)26(25)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24)
InChIKeyOWDBAXQBXGRQBS-UHFFFAOYSA-N
XLogP4.47
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282461) is 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCc1c(C(=O)O)c(C(F)(F)F)nc(C(F)F)c1S(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is OWDBAXQBXGRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO3S/c1-2-9-10(15(23)24)13(16(19,20)21)22-11(14(17)18)12(9)26(25)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3,(H,23,24).
What are the key properties of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 393.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).