bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)

C128H127F25O27S10 — CID 158275406

About bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)

bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate) (PubChem CID 158275406) has the molecular formula C128H127F25O27S10 and a molecular weight of 2893.02 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate).

Molecular Properties

• Compound Name: bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)
• PubChem CID: 158275406
• Molecular Formula: C128H127F25O27S10
• Molecular Weight: 2893.02 g/mol
• Exact Mass: 2890.54
• IUPAC Name: bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)
• SMILES: C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[S+](C)c1ccccc1
• InChI: InChI=1S/2C22H23OS.2C22H23S.C8H11S.2C7H7F5O5S.3C6H5F5O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-9(2)8-6-4-3-5-7-8;2*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;3*1-2-3(12)16-4(5(7,8)9)6(10,11)17(13,14)15/h2*4-17H,1-3H3;2*4-17H,1-3H3;3-7H,1-2H3;2*5H,1H2,2H3,(H,14,15,16);3*2,4H,1H2,(H,13,14,15)/q5*+1;;;;;/p-5
• InChIKey: GJNVTXHTCRJAAH-UHFFFAOYSA-I
• XLogP: 30.70
• TPSA: 435.96 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2893.02
LogP ≤ 5	30.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)?

The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate) (CID 158275406) is bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate).

What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)?

The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate) is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[S+](C)c1ccccc1.

What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)?

The InChIKey is GJNVTXHTCRJAAH-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23OS.2C22H23S.C8H11S.2C7H7F5O5S.3C6H5F5O5S/c2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-9(2)8-6-4-3-5-7-8;2*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;3*1-2-3(12)16-4(5(7,8)9)6(10,11)17(13,14)15/h2*4-17H,1-3H3;2*4-17H,1-3H3;3-7H,1-2H3;2*5H,1H2,2H3,(H,14,15,16);3*2,4H,1H2,(H,13,14,15)/q5*+1;;;;;/p-5.

What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate)?

bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate) has a molecular weight of 2893.02 g/mol, XLogP of 30.70, 35 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-tert-butylphenyl)-diphenylsulfanium);dimethyl(phenyl)sulfanium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate) is sourced from PubChem (CID 158275406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).