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

C117H155F6IO15S5+2 — CID 158522797

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

1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene (PubChem CID 158522797) has the molecular formula C117H155F6IO15S5+2 and a molecular weight of 2202.74 g/mol. Its IUPAC name is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
• PubChem CID: 158522797
• Molecular Formula: C117H155F6IO15S5+2
• Molecular Weight: 2202.74 g/mol
• Exact Mass: 2200.89
• IUPAC Name: 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H29O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C16H26.C9H6F6.8CH4/c1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;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;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;;;;;;;;/h5-18H,4,19-20H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;8*1H4/q2*+1
• InChIKey: HMKORDNZLKHISU-UHFFFAOYSA-N
• XLogP: 29.90
• TPSA: 224.69 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.74
LogP ≤ 5	29.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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': 'phenol_ester', '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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene (CID 158522797) is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene?

The InChIKey is HMKORDNZLKHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C16H26.C9H6F6.8CH4/c1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;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;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;;;;;;;;/h5-18H,4,19-20H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;8*1H4/q2*+1;;;;;;;;;;;;.

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

1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 2202.74 g/mol, XLogP of 29.90, 29 rotatable bonds, 0 hydrogen bond donors, and 15 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-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 158522797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).