4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C19H19N3O16S5 — CID 136613901

About 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613901) has the molecular formula C19H19N3O16S5 and a molecular weight of 705.70 g/mol. Its IUPAC name is 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136613901
• Molecular Formula: C19H19N3O16S5
• Molecular Weight: 705.70 g/mol
• Exact Mass: 704.94
• IUPAC Name: 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C19H19N3O16S5/c23-17-8-12(41(29,30)31)7-14-13(17)2-4-16(20-10-40(26,27)28)19(14)22-21-15-3-1-11(9-18(15)42(32,33)34)39(24,25)6-5-38-43(35,36)37/h1-4,7-9,20,23H,5-6,10H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b22-21+
• InChIKey: MUCLGEIOHVLUFD-QURGRASLSA-N
• XLogP: 1.30
• TPSA: 317.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.70
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136613901) is 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is MUCLGEIOHVLUFD-QURGRASLSA-N. The full InChI is InChI=1S/C19H19N3O16S5/c23-17-8-12(41(29,30)31)7-14-13(17)2-4-16(20-10-40(26,27)28)19(14)22-21-15-3-1-11(9-18(15)42(32,33)34)39(24,25)6-5-38-43(35,36)37/h1-4,7-9,20,23H,5-6,10H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b22-21+.

What are the key properties of 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 705.70 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).