5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine

C88H76Cl2I3NO13S3 — CID 161216971

IUPAC5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine
SMILESCOc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)c(C)c2)cc1C.Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1
InChIInChI=1S/C16H18I.C16H13NO3S.C16H14O5S.C14H14I.C14H12O5S.C12H8Cl2I/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;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/h5-10H,1-4H3;1-11,17-18H;3-9,17H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H,16,17,18);1-8H/q+1;;;+1;;+1/p-3
InChIKeyUWZNNAGTMVJHFW-UHFFFAOYSA-K
MW1903.39 g/mol
LogP11.49
Rot. Bonds20

About 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine

5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine (PubChem CID 161216971) has the molecular formula C88H76Cl2I3NO13S3 and a molecular weight of 1903.39 g/mol. Its IUPAC name is 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound Name5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine
PubChem CID161216971
Molecular FormulaC88H76Cl2I3NO13S3
Molecular Weight1903.39 g/mol
Exact Mass1901.10
IUPAC Name5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine
SMILESCOc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)c(C)c2)cc1C.Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1
InChIInChI=1S/C16H18I.C16H13NO3S.C16H14O5S.C14H14I.C14H12O5S.C12H8Cl2I/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;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/h5-10H,1-4H3;1-11,17-18H;3-9,17H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H,16,17,18);1-8H/q+1;;;+1;;+1/p-3
InChIKeyUWZNNAGTMVJHFW-UHFFFAOYSA-K
XLogP11.49
TPSA197.03 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.39
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
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
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;tris(diphenyliodanium);1-ethoxy-4-oxidoperoxysulfanylnaphthalene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;pyrene-2-sulfonate
CID 157120188
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
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-1-sulfonate
CID 159640640
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;4-ethyl-2,3-dihydronaphthalene-1-sulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;toluene;tridecane;hydrate
CID 159650999
8-Anilinonaphthalene-1-sulfonate;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;tetrakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione
CID 160227037

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine?
The IUPAC name of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine (CID 161216971) is 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine.
What is the SMILES notation for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine?
The canonical SMILES for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine is COc1c2ccccc2c(OC)c2cc(SOO[O-])ccc12.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].Cc1ccc([I+]c2ccc(C)c(C)c2)cc1C.Cc1ccc([I+]c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccc(Cl)cc2)cc1.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.
What is the InChIKey of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine?
The InChIKey is UWZNNAGTMVJHFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H18I.C16H13NO3S.C16H14O5S.C14H14I.C14H12O5S.C12H8Cl2I/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-18-15-11-5-3-4-6-12(11)16(19-2)14-9-10(22-21-20-17)7-8-13(14)15;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;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/h5-10H,1-4H3;1-11,17-18H;3-9,17H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H,16,17,18);1-8H/q+1;;;+1;;+1/p-3.
What are the key properties of 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine?
5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine has a molecular weight of 1903.39 g/mol, XLogP of 11.49, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-methoxybenzenesulfonate;bis(4-chlorophenyl)iodanium;bis(3,4-dimethylphenyl)iodanium;bis(4-methylphenyl)iodanium;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 161216971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).