tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)

C199H234F12O26S6 — CID 160539995

About tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)

tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium) (PubChem CID 160539995) has the molecular formula C199H234F12O26S6 and a molecular weight of 3462.41 g/mol. Its IUPAC name is tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)
• PubChem CID: 160539995
• Molecular Formula: C199H234F12O26S6
• Molecular Weight: 3462.41 g/mol
• Exact Mass: 3459.51
• IUPAC Name: tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/3C18H13OS.3C15H24O.3C14H14.C12H16O3.2C10H14O.2C9H13F5O5S.C8H14F2O5S/c3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h3*1-13H;3*8-12H,6-7H2,1-5H3;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18);4-5H2,1-3H3,(H,12,13,14)/q3*+1;;;;;;;;;;;;/p-3
• InChIKey: QWQSRWFSOHCVOS-UHFFFAOYSA-K
• XLogP: 54.87
• TPSA: 392.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3462.41
LogP ≤ 5	54.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)?

The IUPAC name of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium) (CID 160539995) is tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)?

The InChIKey is QWQSRWFSOHCVOS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H13OS.3C15H24O.3C14H14.C12H16O3.2C10H14O.2C9H13F5O5S.C8H14F2O5S/c3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;3*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h3*1-13H;3*8-12H,6-7H2,1-5H3;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18);4-5H2,1-3H3,(H,12,13,14)/q3*+1;;;;;;;;;;;;/p-3.

What are the key properties of tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium)?

tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 3462.41 g/mol, XLogP of 54.87, 40 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 160539995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).