disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate

C28H18N2Na2O8S2 — CID 58716201

About disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate

disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate (PubChem CID 58716201) has the molecular formula C28H18N2Na2O8S2 and a molecular weight of 620.57 g/mol. Its IUPAC name is disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate
• PubChem CID: 58716201
• Molecular Formula: C28H18N2Na2O8S2
• Molecular Weight: 620.57 g/mol
• Exact Mass: 620.03
• IUPAC Name: disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate
• SMILES: O=C(Nc1cccc2cccc(SOO[O-])c12)c1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)[O-])c23)cc1.[Na+].[Na+]
• InChI: InChI=1S/C28H20N2O8S2.2Na/c31-27(29-21-9-1-5-17-7-3-11-23(25(17)21)39-38-37-33)19-13-15-20(16-14-19)28(32)30-22-10-2-6-18-8-4-12-24(26(18)22)40(34,35)36;;/h1-16,33H,(H,29,31)(H,30,32)(H,34,35,36);;/q;2*+1/p-2
• InChIKey: IGMFVVHTEGJCON-UHFFFAOYSA-L
• XLogP: -1.36
• TPSA: 156.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.57
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate?

The IUPAC name of disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate (CID 58716201) is disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate.

What is the SMILES notation for disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate?

The canonical SMILES for disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate is O=C(Nc1cccc2cccc(SOO[O-])c12)c1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)[O-])c23)cc1.[Na+].[Na+].

What is the InChIKey of disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate?

The InChIKey is IGMFVVHTEGJCON-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H20N2O8S2.2Na/c31-27(29-21-9-1-5-17-7-3-11-23(25(17)21)39-38-37-33)19-13-15-20(16-14-19)28(32)30-22-10-2-6-18-8-4-12-24(26(18)22)40(34,35)36;;/h1-16,33H,(H,29,31)(H,30,32)(H,34,35,36);;/q;2*+1/p-2.

What are the key properties of disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate?

disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate has a molecular weight of 620.57 g/mol, XLogP of -1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate is sourced from PubChem (CID 58716201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).