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

C23H20FNO10S2 — CID 46939919

IUPAC2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(F)c(O)cc3oc2=O)cc1S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H20FNO10S2/c24-14-9-12-8-13(23(30)34-16(12)10-15(14)26)18-11-19(37(31,32)33)17(36-18)4-2-1-3-5-22(29)35-25-20(27)6-7-21(25)28/h8-11,26H,1-7H2,(H,31,32,33)
InChIKeySZTKCPGWJMQTGH-UHFFFAOYSA-N
MW553.54 g/mol
LogP3.32
Rot. Bonds9

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

2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid (PubChem CID 46939919) has the molecular formula C23H20FNO10S2 and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid
PubChem CID46939919
Molecular FormulaC23H20FNO10S2
Molecular Weight553.54 g/mol
Exact Mass553.05
IUPAC Name2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(F)c(O)cc3oc2=O)cc1S(=O)(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H20FNO10S2/c24-14-9-12-8-13(23(30)34-16(12)10-15(14)26)18-11-19(37(31,32)33)17(36-18)4-2-1-3-5-22(29)35-25-20(27)6-7-21(25)28/h8-11,26H,1-7H2,(H,31,32,33)
InChIKeySZTKCPGWJMQTGH-UHFFFAOYSA-N
XLogP3.32
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid (CID 46939919) is 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid is O=C(CCCCCc1sc(-c2cc3cc(F)c(O)cc3oc2=O)cc1S(=O)(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid?
The InChIKey is SZTKCPGWJMQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO10S2/c24-14-9-12-8-13(23(30)34-16(12)10-15(14)26)18-11-19(37(31,32)33)17(36-18)4-2-1-3-5-22(29)35-25-20(27)6-7-21(25)28/h8-11,26H,1-7H2,(H,31,32,33).
What are the key properties of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid?
2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid has a molecular weight of 553.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5-(6-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid is sourced from PubChem (CID 46939919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).