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

C19H12ClNO10S2 — CID 59524785

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

5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid (PubChem CID 59524785) has the molecular formula C19H12ClNO10S2 and a molecular weight of 513.89 g/mol. Its IUPAC name is 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid.

Molecular Properties

• Compound Name: 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid
• PubChem CID: 59524785
• Molecular Formula: C19H12ClNO10S2
• Molecular Weight: 513.89 g/mol
• Exact Mass: 512.96
• IUPAC Name: 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid
• SMILES: O=C(Cc1sc(-c2cc3cc(Cl)c(O)cc3oc2=O)cc1S(=O)(=O)O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H12ClNO10S2/c20-10-4-8-3-9(19(26)30-12(8)5-11(10)22)13-6-15(33(27,28)29)14(32-13)7-18(25)31-21-16(23)1-2-17(21)24/h3-6,22H,1-2,7H2,(H,27,28,29)
• InChIKey: FGNGKSJHARSTSM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid?

The IUPAC name of 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid (CID 59524785) is 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid.

What is the SMILES notation for 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid?

The canonical SMILES for 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid is O=C(Cc1sc(-c2cc3cc(Cl)c(O)cc3oc2=O)cc1S(=O)(=O)O)ON1C(=O)CCC1=O.

What is the InChIKey of 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid?

The InChIKey is FGNGKSJHARSTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO10S2/c20-10-4-8-3-9(19(26)30-12(8)5-11(10)22)13-6-15(33(27,28)29)14(32-13)7-18(25)31-21-16(23)1-2-17(21)24/h3-6,22H,1-2,7H2,(H,27,28,29).

What are the key properties of 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid?

5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid has a molecular weight of 513.89 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 59524785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).