3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

C32H28ClN7O15S5 — CID 136653953

About 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (PubChem CID 136653953) has the molecular formula C32H28ClN7O15S5 and a molecular weight of 946.40 g/mol. Its IUPAC name is 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

Molecular Properties

• Compound Name: 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• PubChem CID: 136653953
• Molecular Formula: C32H28ClN7O15S5
• Molecular Weight: 946.40 g/mol
• Exact Mass: 944.99
• IUPAC Name: 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• SMILES: CCCCS(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)cc(Nc4nc(Cl)nc(Nc5cccc(SC#CC(=O)OOS(=O)(=O)O)c5)n4)c3c2O)cc1.O
• InChI: InChI=1S/C32H26ClN7O14S5.H2O/c1-2-3-13-57(44)23-9-7-19(8-10-23)39-40-28-25(58(45,46)47)15-18-14-22(56-53-52-43)17-24(27(18)29(28)42)35-32-37-30(33)36-31(38-32)34-20-5-4-6-21(16-20)55-12-11-26(41)51-54-59(48,49)50;/h4-10,14-17,42-43H,2-3,13H2,1H3,(H,45,46,47)(H,48,49,50)(H2,34,35,36,37,38);1H2/b40-39+
• InChIKey: YRYYPADDNPWPQK-MCFQWZFKSA-N
• XLogP: 6.38
• TPSA: 339.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	946.40
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The IUPAC name of 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (CID 136653953) is 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

What is the SMILES notation for 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The canonical SMILES for 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is CCCCS(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)cc(Nc4nc(Cl)nc(Nc5cccc(SC#CC(=O)OOS(=O)(=O)O)c5)n4)c3c2O)cc1.O.

What is the InChIKey of 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The InChIKey is YRYYPADDNPWPQK-MCFQWZFKSA-N. The full InChI is InChI=1S/C32H26ClN7O14S5.H2O/c1-2-3-13-57(44)23-9-7-19(8-10-23)39-40-28-25(58(45,46)47)15-18-14-22(56-53-52-43)17-24(27(18)29(28)42)35-32-37-30(33)36-31(38-32)34-20-5-4-6-21(16-20)55-12-11-26(41)51-54-59(48,49)50;/h4-10,14-17,42-43H,2-3,13H2,1H3,(H,45,46,47)(H,48,49,50)(H2,34,35,36,37,38);1H2/b40-39+;.

What are the key properties of 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate has a molecular weight of 946.40 g/mol, XLogP of 6.38, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-butylsulfinylphenyl)diazenyl]-5-[[4-chloro-6-[3-(3-oxo-3-sulfoperoxyprop-1-ynyl)sulfanylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is sourced from PubChem (CID 136653953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).