2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

C38H26Cl2N12O19S6 — CID 159563675

About 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (PubChem CID 159563675) has the molecular formula C38H26Cl2N12O19S6 and a molecular weight of 1218.00 g/mol. Its IUPAC name is 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• PubChem CID: 159563675
• Molecular Formula: C38H26Cl2N12O19S6
• Molecular Weight: 1218.00 g/mol
• Exact Mass: 1215.91
• IUPAC Name: 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• SMILES: O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6ccc(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7S(=O)(=O)O)c(O)c56)n4)ccc3S(=O)(=O)O)n2)c1.O=S(=O)=O
• InChI: InChI=1S/C38H26Cl2N12O16S5.O3S/c39-33-45-35(41-18-3-1-4-20(14-18)69(54,55)56)49-37(47-33)43-26-15-19(8-12-29(26)72(63,64)65)42-36-46-34(40)48-38(50-36)44-27-16-21(70(57,58)59)13-17-7-10-24(31(53)30(17)27)51-52-25-11-9-22-23(32(25)73(66,67)68)5-2-6-28(22)71(60,61)62;1-4(2)3/h1-16,53H,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b52-51+
• InChIKey: MGXZEPUNXWGZJQ-DDMAJTABSA-N
• XLogP: 5.99
• TPSA: 493.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.00
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The IUPAC name of 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (CID 159563675) is 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

What is the SMILES notation for 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The canonical SMILES for 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6ccc(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7S(=O)(=O)O)c(O)c56)n4)ccc3S(=O)(=O)O)n2)c1.O=S(=O)=O.

What is the InChIKey of 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The InChIKey is MGXZEPUNXWGZJQ-DDMAJTABSA-N. The full InChI is InChI=1S/C38H26Cl2N12O16S5.O3S/c39-33-45-35(41-18-3-1-4-20(14-18)69(54,55)56)49-37(47-33)43-26-15-19(8-12-29(26)72(63,64)65)42-36-46-34(40)48-38(50-36)44-27-16-21(70(57,58)59)13-17-7-10-24(31(53)30(17)27)51-52-25-11-9-22-23(32(25)73(66,67)68)5-2-6-28(22)71(60,61)62;1-4(2)3/h1-16,53H,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b52-51+;.

What are the key properties of 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide has a molecular weight of 1218.00 g/mol, XLogP of 5.99, 15 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 159563675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).