6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate

C28H16N2O14S4-4 — CID 58716207

About 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate

6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate (PubChem CID 58716207) has the molecular formula C28H16N2O14S4-4 and a molecular weight of 732.70 g/mol. Its IUPAC name is 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 58716207
• Molecular Formula: C28H16N2O14S4-4
• Molecular Weight: 732.70 g/mol
• Exact Mass: 731.95
• IUPAC Name: 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
• SMILES: O=C(Nc1ccc2c(S(=O)(=O)[O-])cc(SOO[O-])cc2c1)c1cccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)c1
• InChI: InChI=1S/C28H20N2O14S4/c31-27(29-19-4-6-23-17(9-19)11-21(45-44-43-33)13-25(23)47(37,38)39)15-2-1-3-16(8-15)28(32)30-20-5-7-24-18(10-20)12-22(46(34,35)36)14-26(24)48(40,41)42/h1-14,33H,(H,29,31)(H,30,32)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4
• InChIKey: CTVXEECIUZJHTP-UHFFFAOYSA-J
• XLogP: 2.44
• TPSA: 271.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.70
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate (CID 58716207) is 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate.

What is the SMILES notation for 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate?

The canonical SMILES for 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate is O=C(Nc1ccc2c(S(=O)(=O)[O-])cc(SOO[O-])cc2c1)c1cccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)c1.

What is the InChIKey of 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate?

The InChIKey is CTVXEECIUZJHTP-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H20N2O14S4/c31-27(29-19-4-6-23-17(9-19)11-21(45-44-43-33)13-25(23)47(37,38)39)15-2-1-3-16(8-15)28(32)30-20-5-7-24-18(10-20)12-22(46(34,35)36)14-26(24)48(40,41)42/h1-14,33H,(H,29,31)(H,30,32)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4.

What are the key properties of 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate?

6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate has a molecular weight of 732.70 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 58716207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).