(4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)

C349H345F11NO35S26+3 — CID 159069907

About (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)

(4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate) (PubChem CID 159069907) has the molecular formula C349H345F11NO35S26+3 and a molecular weight of 6156.29 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate).

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)
• PubChem CID: 159069907
• Molecular Formula: C349H345F11NO35S26+3
• Molecular Weight: 6156.29 g/mol
• Exact Mass: 6149.78
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCCCCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[S+](c1ccccc1)c1ccccc1.Cc1cc(S(=O)(=O)[O-])cc(C)c1F.O=C1NS(=O)(=O)c2ccccc21.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1cccc2ccccc12.OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H28S3.C24H19S2.C22H23S.C19H17OS.C18H13S.6C18H15S.3C15H24O3S.C14H30O3S.C13H13S.C11H18O.C10H8O3S.C8H9FO3S.C7H5NO3S.2C6HF5O3S.2CH4O3S/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;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;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-5-3-7(13(10,11)12)4-6(2)8(5)9;9-7-5-3-1-2-4-6(5)12(10,11)8-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*1-5(2,3)4/h1-28H;1-19H;4-17H,1-3H3;1-14,20H,15H2;1-13H;6*1-15H;3*7-11H,1-6H3,(H,16,17,18);2-14H2,1H3,(H,15,16,17);2-11H,1H3;8H,4-7H2,1-3H3;1-7H,(H,11,12,13);3-4H,1-2H3,(H,10,11,12);1-4H,(H,8,9);2*(H,12,13,14);2*1H3,(H,2,3,4)/q+2;10*+1;;;;;+1;;;;;;;;/p-10
• InChIKey: ZKGGROBXEFEYPO-UHFFFAOYSA-D
• XLogP: 88.10
• TPSA: 672.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 71
• Heavy Atoms: 422
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6156.29
LogP ≤ 5	88.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate) (CID 159069907) is (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate).

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCCCCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[S+](c1ccccc1)c1ccccc1.Cc1cc(S(=O)(=O)[O-])cc(C)c1F.O=C1NS(=O)(=O)c2ccccc21.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1cccc2ccccc12.OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)?

The InChIKey is ZKGGROBXEFEYPO-UHFFFAOYSA-D. The full InChI is InChI=1S/C36H28S3.C24H19S2.C22H23S.C19H17OS.C18H13S.6C18H15S.3C15H24O3S.C14H30O3S.C13H13S.C11H18O.C10H8O3S.C8H9FO3S.C7H5NO3S.2C6HF5O3S.2CH4O3S/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;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;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-5-3-7(13(10,11)12)4-6(2)8(5)9;9-7-5-3-1-2-4-6(5)12(10,11)8-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*1-5(2,3)4/h1-28H;1-19H;4-17H,1-3H3;1-14,20H,15H2;1-13H;6*1-15H;3*7-11H,1-6H3,(H,16,17,18);2-14H2,1H3,(H,15,16,17);2-11H,1H3;8H,4-7H2,1-3H3;1-7H,(H,11,12,13);3-4H,1-2H3,(H,10,11,12);1-4H,(H,8,9);2*(H,12,13,14);2*1H3,(H,2,3,4)/q+2;10*+1;;;;;+1;;;;;;;;/p-10.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate)?

(4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate) has a molecular weight of 6156.29 g/mol, XLogP of 88.10, 71 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;1,1-dioxo-1,2-benzothiazol-3-one;diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;4-fluoro-3,5-dimethylbenzenesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;methanesulfonate;methyl(diphenyl)sulfanium;naphthalene-1-sulfonate;bis(2,3,4,5,6-pentafluorobenzenesulfonate);5-phenyldibenzothiophen-5-ium;tetradecane-1-sulfonate;hexakis(triphenylsulfanium);tris(2,4,6-tri(propan-2-yl)benzenesulfonate) is sourced from PubChem (CID 159069907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).