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

C26H12F5NO9S — CID 91552072

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

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid (PubChem CID 91552072) has the molecular formula C26H12F5NO9S and a molecular weight of 609.44 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
• PubChem CID: 91552072
• Molecular Formula: C26H12F5NO9S
• Molecular Weight: 609.44 g/mol
• Exact Mass: 609.02
• IUPAC Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
• SMILES: O=C(CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F)On1c(O)ccc1O
• InChI: InChI=1S/C26H12F5NO9S/c27-10-3-8-14(5-12(10)33)40-15-6-13(34)11(28)4-9(15)19(8)20-21(26(38)39)22(29)24(31)25(23(20)30)42-7-18(37)41-32-16(35)1-2-17(32)36/h1-6,33,35-36H,7H2,(H,38,39)
• InChIKey: ICWLFZSJPROCSJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 159.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid (CID 91552072) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid.

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

The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid is O=C(CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F)On1c(O)ccc1O.

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

The InChIKey is ICWLFZSJPROCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F5NO9S/c27-10-3-8-14(5-12(10)33)40-15-6-13(34)11(28)4-9(15)19(8)20-21(26(38)39)22(29)24(31)25(23(20)30)42-7-18(37)41-32-16(35)1-2-17(32)36/h1-6,33,35-36H,7H2,(H,38,39).

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

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid has a molecular weight of 609.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 91552072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).