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

C87H78ClF10NO14S4 — CID 157479087

IUPAC8-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
SMILESCC(CCl)c1ccccc1.CCOc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.O=C(CC1CCCC1)c1ccccc1.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)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H13NO3S.C16H18O.C14H10O3S.C13H16O.C9H11Cl.C7H8.2C6HF5O3S/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;14-13(10-11-6-4-5-7-11)12-8-2-1-3-9-12;1-8(7-10)9-5-3-2-4-6-9;1-7-5-3-2-4-6-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-11,17H,(H,18,19,20);4-11H,3,12H2,1-2H3;1-9H,(H,15,16,17);1-3,8-9,11H,4-7,10H2;2-6,8H,7H2,1H3;2-6H,1H3;2*(H,12,13,14)
InChIKeyBVYGGPFLCXEBDS-UHFFFAOYSA-N
MW1715.27 g/mol
LogP22.79
Rot. Bonds15

About 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

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 (PubChem CID 157479087) has the molecular formula C87H78ClF10NO14S4 and a molecular weight of 1715.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID157479087
Molecular FormulaC87H78ClF10NO14S4
Molecular Weight1715.27 g/mol
Exact Mass1713.38
IUPAC Name8-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
SMILESCC(CCl)c1ccccc1.CCOc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.O=C(CC1CCCC1)c1ccccc1.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)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H13NO3S.C16H18O.C14H10O3S.C13H16O.C9H11Cl.C7H8.2C6HF5O3S/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;14-13(10-11-6-4-5-7-11)12-8-2-1-3-9-12;1-8(7-10)9-5-3-2-4-6-9;1-7-5-3-2-4-6-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-11,17H,(H,18,19,20);4-11H,3,12H2,1-2H3;1-9H,(H,15,16,17);1-3,8-9,11H,4-7,10H2;2-6,8H,7H2,1H3;2-6H,1H3;2*(H,12,13,14)
InChIKeyBVYGGPFLCXEBDS-UHFFFAOYSA-N
XLogP22.79
TPSA255.81 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.27
LogP ≤ 522.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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
chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158212131
chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;(4-methylphenyl)-phenylsulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158676148
chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);bis(1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene);phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159543256
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
anthracene-1-sulfonate;chloromethyl-methyl-phenylsulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;methane;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate);phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;phenyl-(2,4,6-trimethylphenyl)sulfanium
CID 159898978
8-Anilinonaphthalene-2-sulfonic acid;1-benzhydryl-4-octoxybenzene;bis(2-benzhydryl-1,3,5-trimethylbenzene);2-cyclopentyl-1-phenylethanone;2,3,4,5,6-pentafluorobenzenesulfonic acid;toluene
CID 160163411
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
8-Anilinonaphthalene-2-sulfonate;anthracene-1-sulfonate;chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;methane;bis(2,3,4,5,6-pentafluorobenzenesulfonate);pentafluoro-lambda5-stibane;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;fluoride
CID 160739975
chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 161659409
8-Anilinonaphthalene-2-sulfonate;chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;methane;1-oxidoperoxysulfanylanthracene;bis(2,3,4,5,6-pentafluorobenzenesulfonate);phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,4,6-trimethylbenzenesulfonate
CID 162189975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCl)c1ccccc1.CCOc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccccc1.O=C(CC1CCCC1)c1ccccc1.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)c1ccc2cccc(Nc3ccccc3)c2c1.O=S(=O)(O)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 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?
The InChIKey is BVYGGPFLCXEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S.C16H18O.C14H10O3S.C13H16O.C9H11Cl.C7H8.2C6HF5O3S/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;15-18(16,17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;14-13(10-11-6-4-5-7-11)12-8-2-1-3-9-12;1-8(7-10)9-5-3-2-4-6-9;1-7-5-3-2-4-6-7;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h1-11,17H,(H,18,19,20);4-11H,3,12H2,1-2H3;1-9H,(H,15,16,17);1-3,8-9,11H,4-7,10H2;2-6,8H,7H2,1H3;2-6H,1H3;2*(H,12,13,14).
What are the key properties of 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?
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 has a molecular weight of 1715.27 g/mol, XLogP of 22.79, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157479087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).