8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid

C17H12N2O15S4 — CID 54062836

About 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid

8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid (PubChem CID 54062836) has the molecular formula C17H12N2O15S4 and a molecular weight of 612.55 g/mol. Its IUPAC name is 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
• PubChem CID: 54062836
• Molecular Formula: C17H12N2O15S4
• Molecular Weight: 612.55 g/mol
• Exact Mass: 611.91
• IUPAC Name: 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
• SMILES: O=C(Nc1cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(S(=O)(=O)O)c12)c1cc([N+](=O)[O-])ccc1S(=O)(=O)O
• InChI: InChI=1S/C17H12N2O15S4/c20-17(11-5-8(19(21)22)1-2-14(11)37(29,30)31)18-12-7-9(35(23,24)25)6-10-13(36(26,27)28)3-4-15(16(10)12)38(32,33)34/h1-7H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)
• InChIKey: MAYCEMPKPYGYHE-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 289.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.55
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid?

The IUPAC name of 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid (CID 54062836) is 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid.

What is the SMILES notation for 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid?

The canonical SMILES for 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid is O=C(Nc1cc(S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(S(=O)(=O)O)c12)c1cc([N+](=O)[O-])ccc1S(=O)(=O)O.

What is the InChIKey of 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid?

The InChIKey is MAYCEMPKPYGYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O15S4/c20-17(11-5-8(19(21)22)1-2-14(11)37(29,30)31)18-12-7-9(35(23,24)25)6-10-13(36(26,27)28)3-4-15(16(10)12)38(32,33)34/h1-7H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34).

What are the key properties of 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid?

8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid has a molecular weight of 612.55 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid is sourced from PubChem (CID 54062836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).