5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C27H27N5O9S3 — CID 158774030

About 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 158774030) has the molecular formula C27H27N5O9S3 and a molecular weight of 661.74 g/mol. Its IUPAC name is 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 158774030
• Molecular Formula: C27H27N5O9S3
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.10
• IUPAC Name: 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCS(=O)(=O)c1cccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cc(S(=O)(=O)CC)ccc4OC)c(N)c3c2O)c1
• InChI: InChI=1S/C27H27N5O9S3/c1-4-42(34,35)18-8-6-7-17(14-18)29-32-26-23(44(38,39)40)13-16-9-11-20(25(28)24(16)27(26)33)30-31-21-15-19(43(36,37)5-2)10-12-22(21)41-3/h6-15,33H,4-5,28H2,1-3H3,(H,38,39,40)/b31-30+,32-29+
• InChIKey: TYIIVRKMJROYPR-JUVFNHDTSA-N
• XLogP: 5.80
• TPSA: 227.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 158774030) is 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CCS(=O)(=O)c1cccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cc(S(=O)(=O)CC)ccc4OC)c(N)c3c2O)c1.

What is the InChIKey of 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is TYIIVRKMJROYPR-JUVFNHDTSA-N. The full InChI is InChI=1S/C27H27N5O9S3/c1-4-42(34,35)18-8-6-7-17(14-18)29-32-26-23(44(38,39)40)13-16-9-11-20(25(28)24(16)27(26)33)30-31-21-15-19(43(36,37)5-2)10-12-22(21)41-3/h6-15,33H,4-5,28H2,1-3H3,(H,38,39,40)/b31-30+,32-29+.

What are the key properties of 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 661.74 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 158774030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).