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

C128H116ClF10NO22S12 — CID 158676148

IUPACchloromethyl-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
SMILESCCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1ccc([SH+]c2ccccc2)cc1.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-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C13H12S.C12H15OS.C10H14O3S.C8H10ClS.2C6HF5O3S.2C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(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;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;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/h1-11,17-18H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2-10H,1H3;1-3,6-7H,4-5,8-10H2;5-6H,4H2,1-3H3,(H,11,12,13);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H/q;;;;;+1;;+1;;;;/p-2
InChIKeyIENWMKRRUPYJNA-UHFFFAOYSA-L
MW2630.56 g/mol
LogP28.03
Rot. Bonds26

About 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

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 (PubChem CID 158676148) has the molecular formula C128H116ClF10NO22S12 and a molecular weight of 2630.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloromethyl-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
PubChem CID158676148
Molecular FormulaC128H116ClF10NO22S12
Molecular Weight2630.56 g/mol
Exact Mass2627.42
IUPAC Namechloromethyl-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
SMILESCCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1ccc([SH+]c2ccccc2)cc1.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-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C13H12S.C12H15OS.C10H14O3S.C8H10ClS.2C6HF5O3S.2C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(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;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;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/h1-11,17-18H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2-10H,1H3;1-3,6-7H,4-5,8-10H2;5-6H,4H2,1-3H3,(H,11,12,13);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H/q;;;;;+1;;+1;;;;/p-2
InChIKeyIENWMKRRUPYJNA-UHFFFAOYSA-L
XLogP28.03
TPSA368.63 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002630.56
LogP ≤ 528.03
H-Bond Donors ≤ 51
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 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 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;(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-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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.C[S+](CCl)c1ccccc1.Cc1ccc([SH+]c2ccccc2)cc1.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-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IENWMKRRUPYJNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13NO3S.C16H14O5S.C15H16OS.C14H10O3S.C13H12S.C12H15OS.C10H14O3S.C8H10ClS.2C6HF5O3S.2C6H6S/c18-19-20-21-14-10-9-12-5-4-8-16(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;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;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/h1-11,17-18H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2-10H,1H3;1-3,6-7H,4-5,8-10H2;5-6H,4H2,1-3H3,(H,11,12,13);2-6H,7H2,1H3;2*(H,12,13,14);2*1-5,7H/q;;;;;+1;;+1;;;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 2630.56 g/mol, XLogP of 28.03, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158676148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).