5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid

C23H19F2NO10S2 — CID 91170002

About 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid

5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid (PubChem CID 91170002) has the molecular formula C23H19F2NO10S2 and a molecular weight of 571.53 g/mol. Its IUPAC name is 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid.

Molecular Properties

• Compound Name: 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
• PubChem CID: 91170002
• Molecular Formula: C23H19F2NO10S2
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.04
• IUPAC Name: 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
• SMILES: O=C(CCCCCc1sc(-c2cc3cc(F)c(O)c(F)c3oc2=O)cc1S(=O)(=O)O)On1c(O)ccc1O
• InChI: InChI=1S/C23H19F2NO10S2/c24-13-9-11-8-12(23(31)35-22(11)20(25)21(13)30)15-10-16(38(32,33)34)14(37-15)4-2-1-3-5-19(29)36-26-17(27)6-7-18(26)28/h6-10,27-28,30H,1-5H2,(H,32,33,34)
• InChIKey: WMYAQUWKZKXARS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 176.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?

The IUPAC name of 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid (CID 91170002) is 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid.

What is the SMILES notation for 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?

The canonical SMILES for 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid is O=C(CCCCCc1sc(-c2cc3cc(F)c(O)c(F)c3oc2=O)cc1S(=O)(=O)O)On1c(O)ccc1O.

What is the InChIKey of 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?

The InChIKey is WMYAQUWKZKXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO10S2/c24-13-9-11-8-12(23(31)35-22(11)20(25)21(13)30)15-10-16(38(32,33)34)14(37-15)4-2-1-3-5-19(29)36-26-17(27)6-7-18(26)28/h6-10,27-28,30H,1-5H2,(H,32,33,34).

What are the key properties of 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid?

5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid has a molecular weight of 571.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 91170002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).