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

C127H116ClF10NO22S13 — CID 162189975

IUPAC8-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
SMILESC.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=C(C[S+]1CCCC1)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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.2C6H6S.CH4/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;15-16-17-18-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-10(7-9)8-5-3-2-4-6-8;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*7-6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;1-3,6-7H,4-5,8-10H2;1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H;1H4/q;;;;+1;;;+1;;;;;/p-2
InChIKeyZQDZHCPDPVQTFR-UHFFFAOYSA-L
MW2650.61 g/mol
LogP28.07
Rot. Bonds23

About 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

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 (PubChem CID 162189975) has the molecular formula C127H116ClF10NO22S13 and a molecular weight of 2650.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID162189975
Molecular FormulaC127H116ClF10NO22S13
Molecular Weight2650.61 g/mol
Exact Mass2647.39
IUPAC Name8-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
SMILESC.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=C(C[S+]1CCCC1)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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.2C6H6S.CH4/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;15-16-17-18-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-10(7-9)8-5-3-2-4-6-8;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*7-6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;1-3,6-7H,4-5,8-10H2;1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H;1H4/q;;;;+1;;;+1;;;;;/p-2
InChIKeyZQDZHCPDPVQTFR-UHFFFAOYSA-L
XLogP28.07
TPSA384.31 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002650.61
LogP ≤ 528.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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-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;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
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
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
benzenesulfonate;chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;octane-1-sulfonate;1-oxidoperoxysulfanylanthracene;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenylsulfanium;phenyl-(4-sulfanylphenyl)sulfanium;tridecane;2,4,6-trimethylbenzenesulfonate
CID 160001886
8-Anilinonaphthalene-1-sulfonate;9,10-diethoxy-2-oxidoperoxysulfanylanthracene;9,10-dimethoxy-2-oxidoperoxysulfanylanthracene;tetrakis(diphenyliodanium);2-oxidoperoxysulfanylanthracene-9,10-dione
CID 160227037
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=C(C[S+]1CCCC1)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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZQDZHCPDPVQTFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.2C6H6S.CH4/c18-21(19,20)14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;15-16-17-18-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-10(7-9)8-5-3-2-4-6-8;2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*7-6-4-2-1-3-5-6;/h1-11,17H,(H,18,19,20);3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;1-3,6-7H,4-5,8-10H2;1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H;1H4/q;;;;+1;;;+1;;;;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 2650.61 g/mol, XLogP of 28.07, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).