4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

C26H20F3NO7S — CID 54120725

About 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 54120725) has the molecular formula C26H20F3NO7S and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
• PubChem CID: 54120725
• Molecular Formula: C26H20F3NO7S
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.09
• IUPAC Name: 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
• SMILES: COc1cccc(-c2cc(CSc3[nH+]cccc3O)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H19NO5S.C2HF3O2/c1-29-19-5-2-4-17(12-19)21-13-18(14-31-23-20(26)6-3-11-25-23)22(30-21)15-7-9-16(10-8-15)24(27)28;3-2(4,5)1(6)7/h2-13,26H,14H2,1H3,(H,27,28);(H,6,7)
• InChIKey: NNMRYOMYORPATQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 134.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (CID 54120725) is 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is COc1cccc(-c2cc(CSc3[nH+]cccc3O)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?

The InChIKey is NNMRYOMYORPATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S.C2HF3O2/c1-29-19-5-2-4-17(12-19)21-13-18(14-31-23-20(26)6-3-11-25-23)22(30-21)15-7-9-16(10-8-15)24(27)28;3-2(4,5)1(6)7/h2-13,26H,14H2,1H3,(H,27,28);(H,6,7).

What are the key properties of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?

4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 547.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 54120725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).