4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid

C13H10FNO3S — CID 80557067

IUPAC4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
SMILESCOc1cccc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C13H10FNO3S/c1-18-11-3-2-4-12(15-11)19-10-7-8(13(16)17)5-6-9(10)14/h2-7H,1H3,(H,16,17)
InChIKeyUJIUJCYIPGJHET-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.08
Rot. Bonds4

About 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid

4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 80557067) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID80557067
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
SMILESCOc1cccc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C13H10FNO3S/c1-18-11-3-2-4-12(15-11)19-10-7-8(13(16)17)5-6-9(10)14/h2-7H,1H3,(H,16,17)
InChIKeyUJIUJCYIPGJHET-UHFFFAOYSA-N
XLogP3.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid (CID 80557067) is 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid is COc1cccc(Sc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is UJIUJCYIPGJHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c1-18-11-3-2-4-12(15-11)19-10-7-8(13(16)17)5-6-9(10)14/h2-7H,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid?
4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 80557067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).