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

C165H163Cl2NO23S6 — CID 159650999

IUPAC8-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
SMILESCCC1=c2ccccc2=C(S(=O)(=O)O)CC1.CCCCCCCCCCCCC.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)O.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.Clc1ccc(Cc2ccc(Cl)cc2)cc1.O.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO3S.C16H10O3S.C15H16.C14H8O5S.C14H12O5S.C13H10Cl2.3C13H12.C13H28.C12H14O3S.C7H8.C6H6O3S.H2O/c18-21(19,20)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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-9-7-8-12(16(13,14)15)11-6-4-3-5-10(9)11;1-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H,9H2;3*1-10H,11H2;3-13H2,1-2H3;3-6H,2,7-8H2,1H3,(H,13,14,15);2-6H,1H3;1-5H,(H,7,8,9);1H2
InChIKeyYZPFMDKBYXKBRY-UHFFFAOYSA-N
MW2791.41 g/mol
LogP38.31
Rot. Bonds32

About 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

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 (PubChem CID 159650999) has the molecular formula C165H163Cl2NO23S6 and a molecular weight of 2791.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID159650999
Molecular FormulaC165H163Cl2NO23S6
Molecular Weight2791.41 g/mol
Exact Mass2787.93
IUPAC Name8-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
SMILESCCC1=c2ccccc2=C(S(=O)(=O)O)CC1.CCCCCCCCCCCCC.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)O.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.Clc1ccc(Cc2ccc(Cl)cc2)cc1.O.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO3S.C16H10O3S.C15H16.C14H8O5S.C14H12O5S.C13H10Cl2.3C13H12.C13H28.C12H14O3S.C7H8.C6H6O3S.H2O/c18-21(19,20)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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-9-7-8-12(16(13,14)15)11-6-4-3-5-10(9)11;1-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H,9H2;3*1-10H,11H2;3-13H2,1-2H3;3-6H,2,7-8H2,1H3,(H,13,14,15);2-6H,1H3;1-5H,(H,7,8,9);1H2
InChIKeyYZPFMDKBYXKBRY-UHFFFAOYSA-N
XLogP38.31
TPSA430.19 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002791.41
LogP ≤ 538.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-Anilinonaphthalene-2-sulfonic acid;anthracene-1-sulfonic acid;1-benzhydryl-4-octoxybenzene;bis(2-benzhydryl-1,3,5-trimethylbenzene);1-chloropropan-2-ylbenzene;2-cyclopentyl-1-phenylethanone;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid);bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene
CID 157386915
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
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
8-Anilinonaphthalene-2-sulfonic acid;anthracene-1-sulfonic acid;1-chloropropan-2-ylbenzene;2-cyclopentyl-1-phenylethanone;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene
CID 157479087
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-ethylnaphthalene-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;pyrene-2-sulfonic acid;toluene;tridecane;hydrate
CID 160461084
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=c2ccccc2=C(S(=O)(=O)O)CC1.CCCCCCCCCCCCC.COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)O.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.Clc1ccc(Cc2ccc(Cl)cc2)cc1.O.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is YZPFMDKBYXKBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S.C16H10O3S.C15H16.C14H8O5S.C14H12O5S.C13H10Cl2.3C13H12.C13H28.C12H14O3S.C7H8.C6H6O3S.H2O/c18-21(19,20)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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-7-9-11-13-12-10-8-6-4-2;1-2-9-7-8-12(16(13,14)15)11-6-4-3-5-10(9)11;1-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-9H,1H3,(H,16,17,18);1-8H,9H2;3*1-10H,11H2;3-13H2,1-2H3;3-6H,2,7-8H2,1H3,(H,13,14,15);2-6H,1H3;1-5H,(H,7,8,9);1H2.
What are the key properties of 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?
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 has a molecular weight of 2791.41 g/mol, XLogP of 38.31, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).