(4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate

C162H163F52IO36S17 — CID 159448820

About (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate

(4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate (PubChem CID 159448820) has the molecular formula C162H163F52IO36S17 and a molecular weight of 4345.99 g/mol. Its IUPAC name is (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate
• PubChem CID: 159448820
• Molecular Formula: C162H163F52IO36S17
• Molecular Weight: 4345.99 g/mol
• Exact Mass: 4342.44
• IUPAC Name: (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate
• SMILES: CC(C)(C)c1ccc([IH+])cc1.CC1(C)C2CCC1(CSOO[O-])C(=O)C2.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]OOSc1ccccc1.[O-]OOSc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H15OS.C13H17OS.6C12H15OS.C10H14I.C10H16O4S.C8HF17O3S.C8H4F6O3S.C7H5F3O3S.C6HF5O3S.C6H6O3S.2C4HF9O3S.CHF3O3S/c14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;6*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2)7-3-4-10(9,8(11)5-7)6-15-14-13-12;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;8-7(9,10)5-3-1-2-4-6(5)14-13-12-11;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;7-8-9-10-6-4-2-1-3-5-6;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h1-2,5-6,12H,3-4,7-9H2;4-7H,2-3,8-10H2,1H3;6*1-3,6-7H,4-5,8-10H2;4-7,11H,1-3H3;7,12H,3-6H2,1-2H3;(H,26,27,28);1-3,15H;1-4,11H;12H;1-5,7H;2*(H,14,15,16);(H,5,6,7)/q9*+1;;;;;;;;;/p-9
• InChIKey: LTCGOBSOQFRZQQ-UHFFFAOYSA-E
• XLogP: 35.06
• TPSA: 590.03 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 51
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4345.99
LogP ≤ 5	35.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate?

The IUPAC name of (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate (CID 159448820) is (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate.

What is the SMILES notation for (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate?

The canonical SMILES for (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate is CC(C)(C)c1ccc([IH+])cc1.CC1(C)C2CCC1(CSOO[O-])C(=O)C2.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]OOSc1ccccc1.[O-]OOSc1ccccc1C(F)(F)F.

What is the InChIKey of (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate?

The InChIKey is LTCGOBSOQFRZQQ-UHFFFAOYSA-E. The full InChI is InChI=1S/C13H15OS.C13H17OS.6C12H15OS.C10H14I.C10H16O4S.C8HF17O3S.C8H4F6O3S.C7H5F3O3S.C6HF5O3S.C6H6O3S.2C4HF9O3S.CHF3O3S/c14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;6*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2)7-3-4-10(9,8(11)5-7)6-15-14-13-12;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;8-7(9,10)5-3-1-2-4-6(5)14-13-12-11;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;7-8-9-10-6-4-2-1-3-5-6;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h1-2,5-6,12H,3-4,7-9H2;4-7H,2-3,8-10H2,1H3;6*1-3,6-7H,4-5,8-10H2;4-7,11H,1-3H3;7,12H,3-6H2,1-2H3;(H,26,27,28);1-3,15H;1-4,11H;12H;1-5,7H;2*(H,14,15,16);(H,5,6,7)/q9*+1;;;;;;;;;/p-9.

What are the key properties of (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate?

(4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate has a molecular weight of 4345.99 g/mol, XLogP of 35.06, 51 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)iodanium;7,7-dimethyl-1-(oxidoperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);oxidoperoxysulfanylbenzene;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-oxidoperoxysulfanyl-2-(trifluoromethyl)benzene;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;hexakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;trifluoromethanesulfonate is sourced from PubChem (CID 159448820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).