dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)

C103H61N15Na12O42S13 — CID 160693347

About dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)

dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide) (PubChem CID 160693347) has the molecular formula C103H61N15Na12O42S13 and a molecular weight of 2873.43 g/mol. Its IUPAC name is dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide).

Molecular Properties

• Compound Name: dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)
• PubChem CID: 160693347
• Molecular Formula: C103H61N15Na12O42S13
• Molecular Weight: 2873.43 g/mol
• Exact Mass: 2870.82
• IUPAC Name: dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)
• SMILES: Cc1cc2nc(C=Cc3nc4cc(C)c(S(=O)(=O)[O-])cc4o3)oc2cc1SOO[O-].O=S(=O)([O-])c1ccc2nc(C=Cc3nc4ccc(SOO[O-])cc4[nH]3)[nH]c2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5ccc(SOO[O-])cc5o4)cc3)nc2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5ccc(SOO[O-])cc5o4)s3)nc2c1.O=S(=O)([O-])c1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H22N5O3S.C20H12N2O8S2.C18H10N2O8S3.C18H14N2O8S2.C16H12N4O6S2.12Na.3O3S/c37-40(38,39)29-9-5-4-8-26(29)17-12-25-15-20-28(21-16-25)35-31-33-22-32-30(36-31)34-27-18-13-24(14-19-27)11-10-23-6-2-1-3-7-23;23-29-30-31-13-5-7-15-18(9-13)28-19(21-15)11-1-3-12(4-2-11)20-22-16-10-14(32(24,25)26)6-8-17(16)27-20;21-27-28-30-9-1-3-11-14(7-9)26-17(19-11)15-5-6-16(29-15)18-20-12-8-10(31(22,23)24)2-4-13(12)25-18;1-9-5-11-13(7-15(9)29-28-27-21)25-17(19-11)3-4-18-20-12-6-10(2)16(30(22,23)24)8-14(12)26-18;21-25-26-27-9-1-3-11-13(7-9)19-15(17-11)5-6-16-18-12-4-2-10(28(22,23)24)8-14(12)20-16;;;;;;;;;;;;;3*1-4(2)3/h1-6,8-13,15,17-22H,(H,37,38,39)(H2,32,33,34,35,36);1-10,23H,(H,24,25,26);1-8,21H,(H,22,23,24);3-8,21H,1-2H3,(H,22,23,24);1-8,21H,(H,17,19)(H,18,20)(H,22,23,24);;;;;;;;;;;;;;;/q-3;;;;;12*+1;;;/p-9
• InChIKey: MVZNPTAZJURKRP-UHFFFAOYSA-E
• XLogP: -21.39
• TPSA: 881.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 60
• Rotatable Bonds: 33
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2873.43
LogP ≤ 5	-21.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)?

The IUPAC name of dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide) (CID 160693347) is dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide).

What is the SMILES notation for dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)?

The canonical SMILES for dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide) is Cc1cc2nc(C=Cc3nc4cc(C)c(S(=O)(=O)[O-])cc4o3)oc2cc1SOO[O-].O=S(=O)([O-])c1ccc2nc(C=Cc3nc4ccc(SOO[O-])cc4[nH]3)[nH]c2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5ccc(SOO[O-])cc5o4)cc3)nc2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5ccc(SOO[O-])cc5o4)s3)nc2c1.O=S(=O)([O-])c1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)?

The InChIKey is MVZNPTAZJURKRP-UHFFFAOYSA-E. The full InChI is InChI=1S/C31H22N5O3S.C20H12N2O8S2.C18H10N2O8S3.C18H14N2O8S2.C16H12N4O6S2.12Na.3O3S/c37-40(38,39)29-9-5-4-8-26(29)17-12-25-15-20-28(21-16-25)35-31-33-22-32-30(36-31)34-27-18-13-24(14-19-27)11-10-23-6-2-1-3-7-23;23-29-30-31-13-5-7-15-18(9-13)28-19(21-15)11-1-3-12(4-2-11)20-22-16-10-14(32(24,25)26)6-8-17(16)27-20;21-27-28-30-9-1-3-11-14(7-9)26-17(19-11)15-5-6-16(29-15)18-20-12-8-10(31(22,23)24)2-4-13(12)25-18;1-9-5-11-13(7-15(9)29-28-27-21)25-17(19-11)3-4-18-20-12-6-10(2)16(30(22,23)24)8-14(12)26-18;21-25-26-27-9-1-3-11-13(7-9)19-15(17-11)5-6-16-18-12-4-2-10(28(22,23)24)8-14(12)20-16;;;;;;;;;;;;;3*1-4(2)3/h1-6,8-13,15,17-22H,(H,37,38,39)(H2,32,33,34,35,36);1-10,23H,(H,24,25,26);1-8,21H,(H,22,23,24);3-8,21H,1-2H3,(H,22,23,24);1-8,21H,(H,17,19)(H,18,20)(H,22,23,24);;;;;;;;;;;;;;;/q-3;;;;;12*+1;;;/p-9.

What are the key properties of dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide)?

dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide) has a molecular weight of 2873.43 g/mol, XLogP of -21.39, 33 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for dodecasodium;5-methyl-2-[2-(5-methyl-6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;2-[2-(6-oxidoperoxysulfanyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;2-[4-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-[5-(6-oxidoperoxysulfanyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole-5-sulfonate;2-[2-[4-[[4-[[4-(2-phenylethenyl)benzene-5-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 160693347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).