3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid

C13H7F4NO2S — CID 62648414

IUPAC3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H7F4NO2S/c14-9-3-1-2-8(12(19)20)11(9)21-10-5-4-7(6-18-10)13(15,16)17/h1-6H,(H,19,20)
InChIKeyHDGNJNCYNCLFRL-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.09
Rot. Bonds3

About 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid

3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid (PubChem CID 62648414) has the molecular formula C13H7F4NO2S and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
PubChem CID62648414
Molecular FormulaC13H7F4NO2S
Molecular Weight317.26 g/mol
Exact Mass317.01
IUPAC Name3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H7F4NO2S/c14-9-3-1-2-8(12(19)20)11(9)21-10-5-4-7(6-18-10)13(15,16)17/h1-6H,(H,19,20)
InChIKeyHDGNJNCYNCLFRL-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
CID 107063673
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
CID 107555126
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
2-(2,3-difluorophenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118808003
2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 43094741
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744390
[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 102818650
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid (CID 62648414) is 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid is O=C(O)c1cccc(F)c1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is HDGNJNCYNCLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2S/c14-9-3-1-2-8(12(19)20)11(9)21-10-5-4-7(6-18-10)13(15,16)17/h1-6H,(H,19,20).
What are the key properties of 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid has a molecular weight of 317.26 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 62648414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).