3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid

C18H16N2O8S2Se2 — CID 168831732

About 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid

3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid (PubChem CID 168831732) has the molecular formula C18H16N2O8S2Se2 and a molecular weight of 610.39 g/mol. Its IUPAC name is 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
• PubChem CID: 168831732
• Molecular Formula: C18H16N2O8S2Se2
• Molecular Weight: 610.39 g/mol
• Exact Mass: 611.87
• IUPAC Name: 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
• SMILES: O=c1c2cc(SOOO)ccc2[se]n1CCCCn1[se]c2ccc(S(=O)(=O)O)cc2c1=O
• InChI: InChI=1S/C18H16N2O8S2Se2/c21-17-13-9-11(29-28-27-23)3-5-15(13)31-19(17)7-1-2-8-20-18(22)14-10-12(30(24,25)26)4-6-16(14)32-20/h3-6,9-10,23H,1-2,7-8H2,(H,24,25,26)
• InChIKey: JCAQHRMNJADCLR-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.39
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid?

The IUPAC name of 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid (CID 168831732) is 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid.

What is the SMILES notation for 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid?

The canonical SMILES for 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid is O=c1c2cc(SOOO)ccc2[se]n1CCCCn1[se]c2ccc(S(=O)(=O)O)cc2c1=O.

What is the InChIKey of 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid?

The InChIKey is JCAQHRMNJADCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S2Se2/c21-17-13-9-11(29-28-27-23)3-5-15(13)31-19(17)7-1-2-8-20-18(22)14-10-12(30(24,25)26)4-6-16(14)32-20/h3-6,9-10,23H,1-2,7-8H2,(H,24,25,26).

What are the key properties of 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid?

3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid has a molecular weight of 610.39 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid is sourced from PubChem (CID 168831732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).