chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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

C104H93ClF10O19S11 — CID 159150719

IUPACchloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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
SMILESCCOc1ccc([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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1
InChIInChI=1S/C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.C6H6S/c1-20-15-11-5-3-4-6-12(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;7-6-4-2-1-3-5-6/h3-9H,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);1-5,7H/q;;;+1;;;+1;;;/p-2
InChIKeyKJGDNIAGIVAVPZ-UHFFFAOYSA-L
MW2225.04 g/mol
LogP22.89
Rot. Bonds20

About chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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

chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 159150719) has the molecular formula C104H93ClF10O19S11 and a molecular weight of 2225.04 g/mol. Its IUPAC name is chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 Namechloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 CID159150719
Molecular FormulaC104H93ClF10O19S11
Molecular Weight2225.04 g/mol
Exact Mass2222.28
IUPAC Namechloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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
SMILESCCOc1ccc([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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1
InChIInChI=1S/C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.C6H6S/c1-20-15-11-5-3-4-6-12(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;7-6-4-2-1-3-5-6/h3-9H,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);1-5,7H/q;;;+1;;;+1;;;/p-2
InChIKeyKJGDNIAGIVAVPZ-UHFFFAOYSA-L
XLogP22.89
TPSA315.08 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002225.04
LogP ≤ 522.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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;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

[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
CID 139973418
Benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;dimethyl(phenacyl)sulfanium;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;fluoroform;octane-1-sulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;pentafluoro-lambda5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;fluoride;sulfite
CID 157172981
Benzenesulfonate;bis(4-benzylbenzenethiol);1-benzyl-4-butoxybenzene;bis(1-benzyl-4-phenylsulfanylbenzene);butyl 2-oxidoperoxysulfanylbenzoate;1-chloropropan-2-ylbenzene;2-cyclohexyl-1-phenylethanone;2-cyclopentyl-1-naphthalen-2-ylethanone;bis(2-cyclopentyl-1-phenylethanone);9,10-dimethoxyanthracene-2-sulfonate;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;3-methyl-1-phenylbutan-1-one;octane-1-sulfonate;1-oxidoperoxysulfanylanthracene;bis(2,3,4,5,6-pentafluorobenzenesulfonate);tris(pentafluoro-lambda5-phosphane);toluene;bis(tridecane);trifluoromethanesulfonate;trifluoride;sulfite
CID 157181140
1,1'-Biphenyl;bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1-(3,4-dimethylphenoxy)-4-[2-[4-(3,4-dimethylphenoxy)-3-methylphenyl]propan-2-yl]-2-methylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;ethane;methane;naphthalene
CID 157548118
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;tris(4-cyclododecylphenyl)sulfanium
CID 157746197
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;[difluoro-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate);2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate;tris(tris(4-fluorophenyl)sulfanium);tris(3-methoxyphenyl)sulfanium
CID 157897705
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;bis(2,4,6-tricyclohexylbenzenesulfonate);triphenylsulfanium
CID 157983872
Benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite
CID 158292257
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium)
CID 158503286
Benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;dimethyl(phenacyl)sulfanium;fluoroform;octane-1-sulfonate;pentafluoro-lambda5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;fluoride;sulfite
CID 158992345
Chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;fluoroform;1-oxidoperoxysulfanylanthracene;2,3,4,5,6-pentafluorobenzenesulfonate;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;sulfite
CID 159200078
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 159290173

Frequently Asked Questions

What is the IUPAC name of chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 159150719) is chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 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.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1.
What is the InChIKey of chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 KJGDNIAGIVAVPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14O5S.C15H16OS.C14H10O3S.C12H15OS.C12H10S2.C9H12O3S.C8H10ClS.2C6HF5O3S.C6H6S/c1-20-15-11-5-3-4-6-12(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;7-6-4-2-1-3-5-6/h3-9H,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);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;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?
chloromethyl-methyl-phenylsulfanium;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;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 2225.04 g/mol, XLogP of 22.89, 20 rotatable bonds, 1 hydrogen bond donors, and 21 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;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 159150719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).