bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium

C125H155F16IN2O22S8 — CID 161372103

IUPACbis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium
SMILESC.C.C.C.C.C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27O2S.C20H26I.C18H23OS.C18H15S.C13H17NO5S.2C9H13F5O5S.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;7-14H,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-9H,1-3H3,(H,14,16)(H,17,18,19);2*5H,4H2,1-3H3,(H,16,17,18);;6*1H4/q4*+1;;;;-1;;;;;;/p-3
InChIKeyVQPBTGQMZMAGNP-UHFFFAOYSA-K
MW2725.01 g/mol
LogP29.63
Rot. Bonds32

About bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium

bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium (PubChem CID 161372103) has the molecular formula C125H155F16IN2O22S8 and a molecular weight of 2725.01 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium
PubChem CID161372103
Molecular FormulaC125H155F16IN2O22S8
Molecular Weight2725.01 g/mol
Exact Mass2722.76
IUPAC Namebis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium
SMILESC.C.C.C.C.C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27O2S.C20H26I.C18H23OS.C18H15S.C13H17NO5S.2C9H13F5O5S.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;7-14H,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-9H,1-3H3,(H,14,16)(H,17,18,19);2*5H,4H2,1-3H3,(H,16,17,18);;6*1H4/q4*+1;;;;-1;;;;;;/p-3
InChIKeyVQPBTGQMZMAGNP-UHFFFAOYSA-K
XLogP29.63
TPSA388.28 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002725.01
LogP ≤ 529.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium (CID 161372103) is bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium is C.C.C.C.C.C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium?
The InChIKey is VQPBTGQMZMAGNP-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H27O2S.C20H26I.C18H23OS.C18H15S.C13H17NO5S.2C9H13F5O5S.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;7-14H,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-9H,1-3H3,(H,14,16)(H,17,18,19);2*5H,4H2,1-3H3,(H,16,17,18);;6*1H4/q4*+1;;;;-1;;;;;;/p-3.
What are the key properties of bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium?
bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium has a molecular weight of 2725.01 g/mol, XLogP of 29.63, 32 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium is sourced from PubChem (CID 161372103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).