4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid

C14H12FNO3S — CID 80557146

IUPAC4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESCOc1ncccc1CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H12FNO3S/c1-19-13-10(3-2-6-16-13)8-20-12-7-9(14(17)18)4-5-11(12)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyYJJWIONDMDACKK-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.22
Rot. Bonds5

About 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid

4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid (PubChem CID 80557146) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
PubChem CID80557146
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
SMILESCOc1ncccc1CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H12FNO3S/c1-19-13-10(3-2-6-16-13)8-20-12-7-9(14(17)18)4-5-11(12)15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyYJJWIONDMDACKK-UHFFFAOYSA-N
XLogP3.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
2-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354196
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid (CID 80557146) is 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid is COc1ncccc1CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid?
The InChIKey is YJJWIONDMDACKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-19-13-10(3-2-6-16-13)8-20-12-7-9(14(17)18)4-5-11(12)15/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid?
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 80557146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).