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

C15H10F5NO3S — CID 21282463

IUPAC5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C(F)(F)F)nc(C(F)F)c1S(=O)c1ccccc1
InChIInChI=1S/C15H10F5NO3S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)25(24)8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23)
InChIKeyRYRIADVEKVMUKH-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.21
Rot. Bonds4

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

5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 21282463) has the molecular formula C15H10F5NO3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID21282463
Molecular FormulaC15H10F5NO3S
Molecular Weight379.31 g/mol
Exact Mass379.03
IUPAC Name5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C(F)(F)F)nc(C(F)F)c1S(=O)c1ccccc1
InChIInChI=1S/C15H10F5NO3S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)25(24)8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23)
InChIKeyRYRIADVEKVMUKH-UHFFFAOYSA-N
XLogP4.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.21
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-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 21282463) is 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1c(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-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is RYRIADVEKVMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO3S/c1-7-9(14(22)23)12(15(18,19)20)21-10(13(16)17)11(7)25(24)8-5-3-2-4-6-8/h2-6,13H,1H3,(H,22,23).
What are the key properties of 5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(benzenesulfinyl)-6-(difluoromethyl)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 379.31 g/mol, XLogP of 4.21, 4 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-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 21282463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).