bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium

C119H127F5O22S6 — CID 157227361

About bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium

bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium (PubChem CID 157227361) has the molecular formula C119H127F5O22S6 and a molecular weight of 2196.69 g/mol. Its IUPAC name is bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium.

Molecular Properties

• Compound Name: bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
• PubChem CID: 157227361
• Molecular Formula: C119H127F5O22S6
• Molecular Weight: 2196.69 g/mol
• Exact Mass: 2194.71
• IUPAC Name: bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C18H13OS.C18H15S.3C12H16O3.2C10H14O3S.C9H13F5O5S/c2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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(7-5-9)14(11,12)13;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*1-13H;1-15H;3*5-8,13H,4H2,1-3H3;2*4-8H,3H2,1-2H3,(H,11,12,13);5H,4H2,1-3H3,(H,16,17,18)/q3*+1;;;;;;/p-3
• InChIKey: ATRRCPCDSHTVAK-UHFFFAOYSA-K
• XLogP: 29.00
• TPSA: 355.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.69
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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 bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?

The IUPAC name of bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium (CID 157227361) is bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium.

What is the SMILES notation for bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?

The canonical SMILES for bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?

The InChIKey is ATRRCPCDSHTVAK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H13OS.C18H15S.3C12H16O3.2C10H14O3S.C9H13F5O5S/c2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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(7-5-9)14(11,12)13;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*1-13H;1-15H;3*5-8,13H,4H2,1-3H3;2*4-8H,3H2,1-2H3,(H,11,12,13);5H,4H2,1-3H3,(H,16,17,18)/q3*+1;;;;;;/p-3.

What are the key properties of bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium?

bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium has a molecular weight of 2196.69 g/mol, XLogP of 29.00, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylbenzenesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium is sourced from PubChem (CID 157227361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).