8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid

C22H17N3O15S5 — CID 13152136

About 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid

8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 13152136) has the molecular formula C22H17N3O15S5 and a molecular weight of 723.72 g/mol. Its IUPAC name is 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 13152136
• Molecular Formula: C22H17N3O15S5
• Molecular Weight: 723.72 g/mol
• Exact Mass: 722.93
• IUPAC Name: 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
• SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)c2)c1
• InChI: InChI=1S/C22H17N3O15S5/c26-25(27)15-4-2-6-17(10-15)41(28,29)23-14-3-1-5-16(9-14)42(30,31)24-20-11-18(43(32,33)34)7-13-8-19(44(35,36)37)12-21(22(13)20)45(38,39)40/h1-12,23-24H,(H,32,33,34)(H,35,36,37)(H,38,39,40)
• InChIKey: WUCXUDPEDGPNAF-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 298.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.72
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid (CID 13152136) is 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid.

What is the SMILES notation for 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)c2)c1.

What is the InChIKey of 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid?

The InChIKey is WUCXUDPEDGPNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O15S5/c26-25(27)15-4-2-6-17(10-15)41(28,29)23-14-3-1-5-16(9-14)42(30,31)24-20-11-18(43(32,33)34)7-13-8-19(44(35,36)37)12-21(22(13)20)45(38,39)40/h1-12,23-24H,(H,32,33,34)(H,35,36,37)(H,38,39,40).

What are the key properties of 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid?

8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 723.72 g/mol, XLogP of 2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 13152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).