2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide

C36H40N12O20S8 — CID 162252924

About 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide

2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide (PubChem CID 162252924) has the molecular formula C36H40N12O20S8 and a molecular weight of 1217.32 g/mol. Its IUPAC name is 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide
• PubChem CID: 162252924
• Molecular Formula: C36H40N12O20S8
• Molecular Weight: 1217.32 g/mol
• Exact Mass: 1216.02
• IUPAC Name: 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide
• SMILES: Cc1cc(N)c(SCCCS(=O)(=O)O)cc1/N=N/c1cc(Nc2nc(NCCS(=O)(=O)O)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1SCCCS(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/C36H40N12O17S7.O3S/c1-21-15-25(37)31(66-10-3-12-68(51,52)53)19-27(21)45-47-30-18-28(40-36-42-34(38-9-14-70(57,58)59)41-35(43-36)39-22-5-2-6-24(16-22)71(60,61)62)29(20-32(30)67-11-4-13-69(54,55)56)46-44-26-8-7-23(48(49)50)17-33(26)72(63,64)65;1-4(2)3/h2,5-8,15-20H,3-4,9-14,37H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,38,39,40,41,42,43);/b46-44+,47-45+
• InChIKey: ZYFLIOPZLYVLRH-AGQODDTHSA-N
• XLogP: 5.52
• TPSA: 516.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.32
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide?

The IUPAC name of 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide (CID 162252924) is 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide.

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

The canonical SMILES for 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide is Cc1cc(N)c(SCCCS(=O)(=O)O)cc1/N=N/c1cc(Nc2nc(NCCS(=O)(=O)O)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1SCCCS(=O)(=O)O.O=S(=O)=O.

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

The InChIKey is ZYFLIOPZLYVLRH-AGQODDTHSA-N. The full InChI is InChI=1S/C36H40N12O17S7.O3S/c1-21-15-25(37)31(66-10-3-12-68(51,52)53)19-27(21)45-47-30-18-28(40-36-42-34(38-9-14-70(57,58)59)41-35(43-36)39-22-5-2-6-24(16-22)71(60,61)62)29(20-32(30)67-11-4-13-69(54,55)56)46-44-26-8-7-23(48(49)50)17-33(26)72(63,64)65;1-4(2)3/h2,5-8,15-20H,3-4,9-14,37H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,38,39,40,41,42,43);/b46-44+,47-45+;.

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

2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide has a molecular weight of 1217.32 g/mol, XLogP of 5.52, 25 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[[4-(3-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 162252924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).