3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

C35H30N8O12S4 — CID 123707121

About 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (PubChem CID 123707121) has the molecular formula C35H30N8O12S4 and a molecular weight of 882.94 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• PubChem CID: 123707121
• Molecular Formula: C35H30N8O12S4
• Molecular Weight: 882.94 g/mol
• Exact Mass: 882.09
• IUPAC Name: 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• SMILES: O=S(=O)(O)CCNc1nc(Cc2ccc(/N=N/c3ccccc3)cc2)nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)n1.O=S(=O)=O
• InChI: InChI=1S/C35H30N8O9S3.O3S/c44-53(45,46)18-17-36-35-38-33(19-23-9-13-26(14-10-23)41-40-25-5-2-1-3-6-25)37-34(39-35)20-24-11-15-27(16-12-24)42-43-28-21-30-29(32(22-28)55(50,51)52)7-4-8-31(30)54(47,48)49;1-4(2)3/h1-16,21-22H,17-20H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,36,37,38,39);/b41-40+,43-42+
• InChIKey: ROGHJFAIPXDSIX-DRSDEFSQSA-N
• XLogP: 5.83
• TPSA: 314.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The IUPAC name of 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (CID 123707121) is 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is O=S(=O)(O)CCNc1nc(Cc2ccc(/N=N/c3ccccc3)cc2)nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)n1.O=S(=O)=O.

What is the InChIKey of 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The InChIKey is ROGHJFAIPXDSIX-DRSDEFSQSA-N. The full InChI is InChI=1S/C35H30N8O9S3.O3S/c44-53(45,46)18-17-36-35-38-33(19-23-9-13-26(14-10-23)41-40-25-5-2-1-3-6-25)37-34(39-35)20-24-11-15-27(16-12-24)42-43-28-21-30-29(32(22-28)55(50,51)52)7-4-8-31(30)54(47,48)49;1-4(2)3/h1-16,21-22H,17-20H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,36,37,38,39);/b41-40+,43-42+;.

What are the key properties of 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide has a molecular weight of 882.94 g/mol, XLogP of 5.83, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[(4-phenyldiazenylphenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 123707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).