bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)

C138H132F30O27S10 — CID 157113188

About bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)

bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) (PubChem CID 157113188) has the molecular formula C138H132F30O27S10 and a molecular weight of 3113.16 g/mol. Its IUPAC name is bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate).

Molecular Properties

• Compound Name: bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
• PubChem CID: 157113188
• Molecular Formula: C138H132F30O27S10
• Molecular Weight: 3113.16 g/mol
• Exact Mass: 3110.57
• IUPAC Name: bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
• SMILES: 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(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/3C20H18FS.2C18H12FOS.2C9H13F5O5S.3C8H11F5O5S/c3*1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;3*1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17/h3*3-14H,1-2H3;2*1-12H;2*5H,4H2,1-3H3,(H,16,17,18);3*4,6H,3H2,1-2H3,(H,15,16,17)/q5*+1;;;;;/p-5
• InChIKey: AHBYEEGNTRURPD-UHFFFAOYSA-I
• XLogP: 35.67
• TPSA: 435.96 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3113.16
LogP ≤ 5	35.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?

The IUPAC name of bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) (CID 157113188) is bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate).

What is the SMILES notation for bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?

The canonical SMILES for bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) is 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(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?

The InChIKey is AHBYEEGNTRURPD-UHFFFAOYSA-I. The full InChI is InChI=1S/3C20H18FS.2C18H12FOS.2C9H13F5O5S.3C8H11F5O5S/c3*1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;3*1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17/h3*3-14H,1-2H3;2*1-12H;2*5H,4H2,1-3H3,(H,16,17,18);3*4,6H,3H2,1-2H3,(H,15,16,17)/q5*+1;;;;;/p-5.

What are the key properties of bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?

bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) has a molecular weight of 3113.16 g/mol, XLogP of 35.67, 36 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) is sourced from PubChem (CID 157113188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).