2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid

C14H16N2O11S2 — CID 101143095

About 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid

2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid (PubChem CID 101143095) has the molecular formula C14H16N2O11S2 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid
• PubChem CID: 101143095
• Molecular Formula: C14H16N2O11S2
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.02
• IUPAC Name: 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid
• SMILES: COC(=O)CC(/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O)(C(C)=O)C(=O)OC
• InChI: InChI=1S/C14H16N2O11S2/c1-8(17)14(13(19)27-3,7-12(18)26-2)16-15-10-6-9(28(20,21)22)4-5-11(10)29(23,24)25/h4-6H,7H2,1-3H3,(H,20,21,22)(H,23,24,25)/b16-15+
• InChIKey: CNOACGPSSGFKHQ-FOCLMDBBSA-N
• XLogP: 0.33
• TPSA: 203.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid (CID 101143095) is 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid is COC(=O)CC(/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O)(C(C)=O)C(=O)OC.

What is the InChIKey of 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid?

The InChIKey is CNOACGPSSGFKHQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H16N2O11S2/c1-8(17)14(13(19)27-3,7-12(18)26-2)16-15-10-6-9(28(20,21)22)4-5-11(10)29(23,24)25/h4-6H,7H2,1-3H3,(H,20,21,22)(H,23,24,25)/b16-15+.

What are the key properties of 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid?

2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 452.42 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methoxy-3-methoxycarbonyl-1,4-dioxopentan-3-yl)diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 101143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).