(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate

C64H79F15O15S6 — CID 159299172

About (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate

(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate (PubChem CID 159299172) has the molecular formula C64H79F15O15S6 and a molecular weight of 1565.69 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
• PubChem CID: 159299172
• Molecular Formula: C64H79F15O15S6
• Molecular Weight: 1565.69 g/mol
• Exact Mass: 1564.35
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-].C[S+](C)c1ccccc1.C[S+](C)c1ccccc1
• InChI: InChI=1S/C22H23S.2C9H13F5O5S.C8H11F5O5S.2C8H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17;2*1-9(2)8-6-4-3-5-7-8/h4-17H,1-3H3;2*5H,4H2,1-3H3,(H,16,17,18);4,6H,3H2,1-2H3,(H,15,16,17);2*3-7H,1-2H3/q+1;;;;2*+1/p-3
• InChIKey: LBCMJSORUSYULO-UHFFFAOYSA-K
• XLogP: 15.64
• TPSA: 250.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.69
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate (CID 159299172) is (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate.

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-].C[S+](C)c1ccccc1.C[S+](C)c1ccccc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate?

The InChIKey is LBCMJSORUSYULO-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H23S.2C9H13F5O5S.C8H11F5O5S.2C8H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17;2*1-9(2)8-6-4-3-5-7-8/h4-17H,1-3H3;2*5H,4H2,1-3H3,(H,16,17,18);4,6H,3H2,1-2H3,(H,15,16,17);2*3-7H,1-2H3/q+1;;;;2*+1/p-3.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate?

(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate has a molecular weight of 1565.69 g/mol, XLogP of 15.64, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 159299172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).