4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)

C33H27ClN10O26S8 — CID 160509361

About 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)

4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) (PubChem CID 160509361) has the molecular formula C33H27ClN10O26S8 and a molecular weight of 1271.61 g/mol. Its IUPAC name is 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
• PubChem CID: 160509361
• Molecular Formula: C33H27ClN10O26S8
• Molecular Weight: 1271.61 g/mol
• Exact Mass: 1269.86
• IUPAC Name: 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
• SMILES: Nc1c(/N=N/c2cccc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c4O)n3)c2)c(S(=O)(=O)O)cc2ccc(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C33H27ClN10O17S5.3O3S/c34-31-38-32(40-33(39-31)37-22-14-19(15-25(29(22)45)65(55,56)57)62(47,48)11-10-61-66(58,59)60)36-17-4-3-5-18(13-17)41-44-28-24(64(52,53)54)12-16-8-9-21(30(46)26(16)27(28)35)43-42-20-6-1-2-7-23(20)63(49,50)51;3*1-4(2)3/h1-9,12-15,45-46H,10-11,35H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,36,37,38,39,40);;;/b43-42+,44-41+
• InChIKey: QSVLAQCFVKHKMS-QSBAUKTQSA-N
• XLogP: 2.31
• TPSA: 593.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?

The IUPAC name of 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) (CID 160509361) is 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide).

What is the SMILES notation for 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?

The canonical SMILES for 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) is Nc1c(/N=N/c2cccc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c4O)n3)c2)c(S(=O)(=O)O)cc2ccc(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?

The InChIKey is QSVLAQCFVKHKMS-QSBAUKTQSA-N. The full InChI is InChI=1S/C33H27ClN10O17S5.3O3S/c34-31-38-32(40-33(39-31)37-22-14-19(15-25(29(22)45)65(55,56)57)62(47,48)11-10-61-66(58,59)60)36-17-4-3-5-18(13-17)41-44-28-24(64(52,53)54)12-16-8-9-21(30(46)26(16)27(28)35)43-42-20-6-1-2-7-23(20)63(49,50)51;3*1-4(2)3/h1-9,12-15,45-46H,10-11,35H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,36,37,38,39,40);;;/b43-42+,44-41+;;;.

What are the key properties of 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?

4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) has a molecular weight of 1271.61 g/mol, XLogP of 2.31, 16 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) is sourced from PubChem (CID 160509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).