bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

C137H150F12O32S12 — CID 159230503

About bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)

bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (PubChem CID 159230503) has the molecular formula C137H150F12O32S12 and a molecular weight of 2921.45 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).

Molecular Properties

• Compound Name: bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
• PubChem CID: 159230503
• Molecular Formula: C137H150F12O32S12
• Molecular Weight: 2921.45 g/mol
• Exact Mass: 2918.66
• IUPAC Name: bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)
• SMILES: C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(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.C[S+](C)c1ccccc1
• InChI: InChI=1S/2C22H23OS.2C22H23S.2C8H11S.3C6H8F2O5S.3C5H6F2O5S/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;2*1-9(2)8-6-4-3-5-7-8;3*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;2*4-17H,1-3H3;2*3-7H,1-2H3;3*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q6*+1;;;;;;/p-6
• InChIKey: KSVKTWUKMOYSGK-UHFFFAOYSA-H
• XLogP: 28.22
• TPSA: 519.46 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2921.45
LogP ≤ 5	28.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) (CID 159230503) is bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium).

What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)OCC(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.C[S+](C)c1ccccc1.

What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

The InChIKey is KSVKTWUKMOYSGK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H23OS.2C22H23S.2C8H11S.3C6H8F2O5S.3C5H6F2O5S/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;2*1-9(2)8-6-4-3-5-7-8;3*1-4(2)5(9)13-3-6(7,8)14(10,11)12;3*1-2-4(8)12-3-5(6,7)13(9,10)11/h2*4-17H,1-3H3;2*4-17H,1-3H3;2*3-7H,1-2H3;3*1,3H2,2H3,(H,10,11,12);3*2H,1,3H2,(H,9,10,11)/q6*+1;;;;;;/p-6.

What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium)?

bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) has a molecular weight of 2921.45 g/mol, XLogP of 28.22, 40 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-tert-butylphenyl)-diphenylsulfanium);tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);tris(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium) is sourced from PubChem (CID 159230503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).