1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene

C105H113F6IO21S7 — CID 160914017

About 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene

1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene (PubChem CID 160914017) has the molecular formula C105H113F6IO21S7 and a molecular weight of 2176.40 g/mol. Its IUPAC name is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

• Compound Name: 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene
• PubChem CID: 160914017
• Molecular Formula: C105H113F6IO21S7
• Molecular Weight: 2176.40 g/mol
• Exact Mass: 2174.48
• IUPAC Name: 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene
• SMILES: CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)cc1.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C15H24O3S.C8H4F6O3S/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-17(2)18-9-11-19(12-10-18)23(25)26-22-15-13-21(14-16-22)24-20-7-5-4-6-8-20;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-3-13(2)14-9-11-16(12-10-14)22(19,20)21(17,18)15-7-5-4-6-8-15;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15/h5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;7-11,16H,1-6H3;1-3,15H/q2*+1;;;;/p-2
• InChIKey: SRDXPIFXBIRFIY-UHFFFAOYSA-L
• XLogP: 22.48
• TPSA: 307.73 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.40
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene?

The IUPAC name of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene (CID 160914017) is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene.

What is the SMILES notation for 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene?

The canonical SMILES for 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)cc1.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene?

The InChIKey is SRDXPIFXBIRFIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C15H24O3S.C8H4F6O3S/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-17(2)18-9-11-19(12-10-18)23(25)26-22-15-13-21(14-16-22)24-20-7-5-4-6-8-20;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-3-13(2)14-9-11-16(12-10-14)22(19,20)21(17,18)15-7-5-4-6-8-15;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15/h5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;7-11,16H,1-6H3;1-3,15H/q2*+1;;;;/p-2.

What are the key properties of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene?

1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 2176.40 g/mol, XLogP of 22.48, 33 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 160914017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).