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

C36H32N8O15S5 — CID 159863422

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

3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (PubChem CID 159863422) has the molecular formula C36H32N8O15S5 and a molecular weight of 977.03 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• PubChem CID: 159863422
• Molecular Formula: C36H32N8O15S5
• Molecular Weight: 977.03 g/mol
• Exact Mass: 976.06
• IUPAC Name: 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• SMILES: O=S(=O)(O)CCCNc1nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)n1.O=S(=O)=O
• InChI: InChI=1S/C36H32N8O12S4.O3S/c45-57(46,47)17-5-16-37-36-39-34(38-35(40-36)19-24-12-15-27(21-32(24)59(51,52)53)43-41-25-6-2-1-3-7-25)18-23-10-13-26(14-11-23)42-44-28-20-30-29(33(22-28)60(54,55)56)8-4-9-31(30)58(48,49)50;1-4(2)3/h1-4,6-15,20-22H,5,16-19H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,37,38,39,40);/b43-41+,44-42+
• InChIKey: NRKXGFVOOGXXLD-XMKKKKGUSA-N
• XLogP: 5.46
• TPSA: 368.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The IUPAC name of 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (CID 159863422) is 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-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-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is O=S(=O)(O)CCCNc1nc(Cc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)n1.O=S(=O)=O.

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

The InChIKey is NRKXGFVOOGXXLD-XMKKKKGUSA-N. The full InChI is InChI=1S/C36H32N8O12S4.O3S/c45-57(46,47)17-5-16-37-36-39-34(38-35(40-36)19-24-12-15-27(21-32(24)59(51,52)53)43-41-25-6-2-1-3-7-25)18-23-10-13-26(14-11-23)42-44-28-20-30-29(33(22-28)60(54,55)56)8-4-9-31(30)58(48,49)50;1-4(2)3/h1-4,6-15,20-22H,5,16-19H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,37,38,39,40);/b43-41+,44-42+;.

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

3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide has a molecular weight of 977.03 g/mol, XLogP of 5.46, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 159863422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).