5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid

C10H11F2NO4S — CID 162442570

IUPAC5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1C(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-3-18(16,17)7-4-6(10(2,11)12)5-13-8(7)9(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyHQGJCCINGMLQNZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.69
Rot. Bonds4

About 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid

5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid (PubChem CID 162442570) has the molecular formula C10H11F2NO4S and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
PubChem CID162442570
Molecular FormulaC10H11F2NO4S
Molecular Weight279.26 g/mol
Exact Mass279.04
IUPAC Name5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1C(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-3-18(16,17)7-4-6(10(2,11)12)5-13-8(7)9(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyHQGJCCINGMLQNZ-UHFFFAOYSA-N
XLogP1.69
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118294577
methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate
CID 167547749
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 159170726
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299060
3-ethylsulfonyl-N-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299006
3-ethylsulfonyl-N-[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533945
1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone
CID 162608100
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
CID 142414434
2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone
CID 121320668
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 76963351
3-bromo-5-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid
CID 169285876

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid (CID 162442570) is 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid is CCS(=O)(=O)c1cc(C(C)(F)F)cnc1C(=O)O.
What is the InChIKey of 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid?
The InChIKey is HQGJCCINGMLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S/c1-3-18(16,17)7-4-6(10(2,11)12)5-13-8(7)9(14)15/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid?
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 162442570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).