bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium

C121H109F4I11O24S4 — CID 160958964

About bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium

bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 160958964) has the molecular formula C121H109F4I11O24S4 and a molecular weight of 3547.38 g/mol. Its IUPAC name is bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium
• PubChem CID: 160958964
• Molecular Formula: C121H109F4I11O24S4
• Molecular Weight: 3547.38 g/mol
• Exact Mass: 3545.56
• IUPAC Name: bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium
• SMILES: CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].O=C(CCCI)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCI)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCI)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CI)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)CI)cc2)cc1
• InChI: InChI=1S/C22H17I2O4S.2C22H20IO2S.C21H18IO2S.2C13H11F2I3O4.2C4H8O3/c23-14-21(25)27-16-6-10-19(11-7-16)29(18-4-2-1-3-5-18)20-12-8-17(9-13-20)28-22(26)15-24;2*23-17-7-12-22(24)25-18-13-15-21(16-14-18)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20;22-15-14-21(23)24-17-8-7-13-20(16-17)25(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2*1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;2*1-4(2,7)3(5)6/h1-13H,14-15H2;2*1-6,8-11,13-16H,7,12,17H2;1-13,16H,14-15H2;2*3-5,10H,1-2H3,(H,20,21);2*7H,1-2H3,(H,5,6)/q4*+1;;;;/p-4
• InChIKey: SWTNCEVIRRHKDV-UHFFFAOYSA-J
• XLogP: 25.93
• TPSA: 385.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3547.38
LogP ≤ 5	25.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium?

The IUPAC name of bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium (CID 160958964) is bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium.

What is the SMILES notation for bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium?

The canonical SMILES for bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium is CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].O=C(CCCI)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCI)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCI)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(CI)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)CI)cc2)cc1.

What is the InChIKey of bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium?

The InChIKey is SWTNCEVIRRHKDV-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H17I2O4S.2C22H20IO2S.C21H18IO2S.2C13H11F2I3O4.2C4H8O3/c23-14-21(25)27-16-6-10-19(11-7-16)29(18-4-2-1-3-5-18)20-12-8-17(9-13-20)28-22(26)15-24;2*23-17-7-12-22(24)25-18-13-15-21(16-14-18)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20;22-15-14-21(23)24-17-8-7-13-20(16-17)25(18-9-3-1-4-10-18)19-11-5-2-6-12-19;2*1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;2*1-4(2,7)3(5)6/h1-13H,14-15H2;2*1-6,8-11,13-16H,7,12,17H2;1-13,16H,14-15H2;2*3-5,10H,1-2H3,(H,20,21);2*7H,1-2H3,(H,5,6)/q4*+1;;;;/p-4.

What are the key properties of bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium?

bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 3547.38 g/mol, XLogP of 25.93, 39 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 160958964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).