6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid

C26H15F4NO8S — CID 91185742

About 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid

6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid (PubChem CID 91185742) has the molecular formula C26H15F4NO8S and a molecular weight of 577.46 g/mol. Its IUPAC name is 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid.

Molecular Properties

• Compound Name: 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid
• PubChem CID: 91185742
• Molecular Formula: C26H15F4NO8S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.05
• IUPAC Name: 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid
• SMILES: O=C(CSc1cc(C2=C3C=C(F)C=CC3Oc3cc(O)c(F)cc32)c(C(=O)O)c(F)c1F)On1c(O)ccc1O
• InChI: InChI=1S/C26H15F4NO8S/c27-10-1-2-16-11(5-10)22(12-6-14(28)15(32)8-17(12)38-16)13-7-18(24(29)25(30)23(13)26(36)37)40-9-21(35)39-31-19(33)3-4-20(31)34/h1-8,16,32-34H,9H2,(H,36,37)
• InChIKey: MZRSTXTVZUJWOR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 138.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid?

The IUPAC name of 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid (CID 91185742) is 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid.

What is the SMILES notation for 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid?

The canonical SMILES for 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid is O=C(CSc1cc(C2=C3C=C(F)C=CC3Oc3cc(O)c(F)cc32)c(C(=O)O)c(F)c1F)On1c(O)ccc1O.

What is the InChIKey of 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid?

The InChIKey is MZRSTXTVZUJWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4NO8S/c27-10-1-2-16-11(5-10)22(12-6-14(28)15(32)8-17(12)38-16)13-7-18(24(29)25(30)23(13)26(36)37)40-9-21(35)39-31-19(33)3-4-20(31)34/h1-8,16,32-34H,9H2,(H,36,37).

What are the key properties of 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid?

6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid has a molecular weight of 577.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid is sourced from PubChem (CID 91185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).