4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C18H17N3O13S4 — CID 135984618

About 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135984618) has the molecular formula C18H17N3O13S4 and a molecular weight of 611.61 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135984618
• Molecular Formula: C18H17N3O13S4
• Molecular Weight: 611.61 g/mol
• Exact Mass: 610.96
• IUPAC Name: 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(SOOO)cc(O)c12
• InChI: InChI=1S/C18H17N3O13S4/c19-17-16-10(7-12(9-14(16)22)35-34-33-23)8-15(37(26,27)28)18(17)21-20-11-1-3-13(4-2-11)36(24,25)6-5-32-38(29,30)31/h1-4,7-9,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31)/b21-20+
• InChIKey: JVYCNPHHUVFDNW-QZQOTICOSA-N
• XLogP: 2.81
• TPSA: 261.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135984618) is 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(SOOO)cc(O)c12.

What is the InChIKey of 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is JVYCNPHHUVFDNW-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O13S4/c19-17-16-10(7-12(9-14(16)22)35-34-33-23)8-15(37(26,27)28)18(17)21-20-11-1-3-13(4-2-11)36(24,25)6-5-32-38(29,30)31/h1-4,7-9,22-23H,5-6,19H2,(H,26,27,28)(H,29,30,31)/b21-20+.

What are the key properties of 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 611.61 g/mol, XLogP of 2.81, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135984618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).