5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate

C134H102Cl2I5NO20S5 — CID 157120188

IUPAC5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
SMILESCCOc1ccc(SOO[O-])c2ccccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)([O-])c1cc2ccc3cccc4ccc(c1)c2c34.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H13NO3S.C16H10O3S.C14H14I.C14H8O5S.C14H12O5S.C12H8Cl2I.3C12H10I.C12H12O4S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-19-12-8-7-11(9-13(12)20(16,17)18)14(15)10-5-3-2-4-6-10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-14-11-7-8-12(17-16-15-13)10-6-4-3-5-9(10)11/h1-11,17-18H;1-9H,(H,17,18,19);3-10H,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H;3*1-10H;3-8,13H,2H2,1H3/q;;+1;;;4*+1;/p-5
InChIKeyAHWMFMQXDNWCFU-UHFFFAOYSA-I
MW2912.04 g/mol
LogP13.97
Rot. Bonds26

About 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate

5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate (PubChem CID 157120188) has the molecular formula C134H102Cl2I5NO20S5 and a molecular weight of 2912.04 g/mol. Its IUPAC name is 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate.

Molecular Properties

Compound Name5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
PubChem CID157120188
Molecular FormulaC134H102Cl2I5NO20S5
Molecular Weight2912.04 g/mol
Exact Mass2909.02
IUPAC Name5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
SMILESCCOc1ccc(SOO[O-])c2ccccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)([O-])c1cc2ccc3cccc4ccc(c1)c2c34.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H13NO3S.C16H10O3S.C14H14I.C14H8O5S.C14H12O5S.C12H8Cl2I.3C12H10I.C12H12O4S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-19-12-8-7-11(9-13(12)20(16,17)18)14(15)10-5-3-2-4-6-10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-14-11-7-8-12(17-16-15-13)10-6-4-3-5-9(10)11/h1-11,17-18H;1-9H,(H,17,18,19);3-10H,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H;3*1-10H;3-8,13H,2H2,1H3/q;;+1;;;4*+1;/p-5
InChIKeyAHWMFMQXDNWCFU-UHFFFAOYSA-I
XLogP13.97
TPSA336.34 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002912.04
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-Anilinonaphthalene-1-sulfonate;bis(4-methylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
CID 157274622
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;trifluoromethanesulfonate
CID 157682025
benzenesulfonate;5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(2,4-dichlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;6-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;9,10-dioxoanthracene-2-sulfonate;8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;1-methyl-4-(4-methylphenyl)iodanuidylbenzene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate;tridecane;bis(trifluoromethanesulfonate)
CID 158570383
benzenesulfonate;5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(2,4-dichlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis(3-nitrophenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;(4-methoxyphenyl)-phenyliodanium;(4-nitrophenyl)-phenyliodanium;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;1-oxidoperoxysulfanyl-4-(4,6,8-trimethylnonan-2-yl)benzene;pentafluoro-lambda5-phosphane;pentafluoro-lambda5-stibane;tridecane;bis(trifluoromethanesulfonate);difluoride
CID 159110896
8-Anilinonaphthalene-1-sulfonate;bis(4-tert-butylphenyl)iodanium;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;pentakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione;trifluoromethanesulfonate
CID 159115101
8-Anilinonaphthalene-2-sulfonic acid;benzenesulfonic acid;5-benzoyl-2-methoxybenzenesulfonic acid;benzylbenzene;1-benzyl-4-methoxybenzene;1-benzyl-4-nitrobenzene;1-chloro-4-[(4-chlorophenyl)methyl]benzene;9,10-dimethoxyanthracene-2-sulfonic acid;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-ethoxynaphthalene-1-sulfonic acid;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);1-methyl-3-[(3-nitrophenyl)methyl]benzene;naphthalene-1-sulfonic acid;pentafluoro-lambda5-phosphane;pentafluoro-lambda5-stibane;bis(pentane);tridecane;trifluoromethanesulfonic acid;4-(4,6,8-trimethylnonan-2-yl)benzenesulfonic acid;dihydrofluoride
CID 159902043
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;bis[4-(trifluoromethyl)phenyl]iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;trifluoromethanesulfonate
CID 159938022
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(3-methoxycarbonylphenyl)iodanium;bis(bis(4-methylphenyl)iodanium);bis[4-(trifluoromethyl)phenyl]iodanium;butyl 2-oxidoperoxysulfanylbenzoate;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pentafluoro-lambda5-arsane;trifluoromethanesulfonate;fluoride
CID 160226183
8-Anilinonaphthalene-2-sulfonate;bis(2,4-dichlorophenyl)iodanium;bis(bis(4-methylphenyl)iodanium);6-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;dinaphthalen-1-yliodanium;tris(diphenyliodanium);4-ethoxynaphthalene-1-sulfonate;8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;(3-methoxycarbonylphenyl)-[3-(methylperoxymethyl)phenyl]iodanium;9-methoxy-10-methylanthracene-2-sulfonate;pentafluoro-lambda5-stibane;bis(trifluoromethanesulfonate);fluoride;tetrahexafluorophosphate;hydrate
CID 160544628
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(bis(4-methylphenyl)iodanium);bis[4-(trifluoromethyl)phenyl]iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pentafluoro-lambda5-arsane;trifluoromethanesulfonate;fluoride
CID 161629869
8-Anilinonaphthalene-2-sulfonic acid;benzenesulfonic acid;5-benzoyl-2-methoxybenzenesulfonic acid;benzylbenzene;1-chloro-4-[(4-chlorophenyl)methyl]benzene;9,10-dioxoanthracene-2-sulfonic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;bis(1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene);1-methyl-4-[(4-methylphenyl)methyl]benzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyrene-2-sulfonic acid;toluene;tridecane;2,4,6-trimethylbenzenesulfonic acid
CID 161980139
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;bis(diphenyliodanium);7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
CID 159539180

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate?
The IUPAC name of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate (CID 157120188) is 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate.
What is the SMILES notation for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate?
The canonical SMILES for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate is CCOc1ccc(SOO[O-])c2ccccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)([O-])c1cc2ccc3cccc4ccc(c1)c2c34.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate?
The InChIKey is AHWMFMQXDNWCFU-UHFFFAOYSA-I. The full InChI is InChI=1S/C16H13NO3S.C16H10O3S.C14H14I.C14H8O5S.C14H12O5S.C12H8Cl2I.3C12H10I.C12H12O4S/c18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-19-12-8-7-11(9-13(12)20(16,17)18)14(15)10-5-3-2-4-6-10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-14-11-7-8-12(17-16-15-13)10-6-4-3-5-9(10)11/h1-11,17-18H;1-9H,(H,17,18,19);3-10H,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H;3*1-10H;3-8,13H,2H2,1H3/q;;+1;;;4*+1;/p-5.
What are the key properties of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate?
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate has a molecular weight of 2912.04 g/mol, XLogP of 13.97, 26 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dioxoanthracene-2-sulfonate;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate is sourced from PubChem (CID 157120188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).