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

C100H90ClF11O21S13-2 — CID 159200078

IUPACchloromethyl-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
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.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1
InChIInChI=1S/C16H14O5S.C15H16OS.C14H10O3S.2C12H10S2.C9H12O3S.C8H10ClS.C6HF5O3S.C6H6S.CHF3O3S.CHF3.H2O3S/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;2*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;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2*1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;(H,12,13,14);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/q;;;;;;+1;;;;;/p-3
InChIKeyPIYFAABCUMXKAZ-UHFFFAOYSA-K
MW2289.10 g/mol
LogP22.76
Rot. Bonds18

About 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

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 (PubChem CID 159200078) has the molecular formula C100H90ClF11O21S13-2 and a molecular weight of 2289.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloromethyl-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
PubChem CID159200078
Molecular FormulaC100H90ClF11O21S13-2
Molecular Weight2289.10 g/mol
Exact Mass2286.19
IUPAC Namechloromethyl-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
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.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.Sc1ccc([SH+]c2ccccc2)cc1.[O-]OOSc1cccc2cc3ccccc3cc12.[SH2+]c1ccccc1
InChIInChI=1S/C16H14O5S.C15H16OS.C14H10O3S.2C12H10S2.C9H12O3S.C8H10ClS.C6HF5O3S.C6H6S.CHF3O3S.CHF3.H2O3S/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;2*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;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2*1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;(H,12,13,14);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/q;;;;;;+1;;;;;/p-3
InChIKeyPIYFAABCUMXKAZ-UHFFFAOYSA-K
XLogP22.76
TPSA361.20 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002289.10
LogP ≤ 522.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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;fluoroform;1-oxidoperoxysulfanylanthracene;2,3,4,5,6-pentafluorobenzenesulfonate;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;sulfite with MolForge

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Related Compounds

1-[4-[4-[4-[4-[2,6-Dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
CID 59266895
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
[4-(9,10-Dibutoxyanthracen-2-yl)sulfanylphenyl]-phenyl-[4-(trifluoromethyl)phenyl]sulfanium
CID 140600605
3,5-Bis(1,1,2,2,2-pentafluoroethyl)benzenesulfonate;3,5-bis(trifluoromethyl)benzenesulfonate;tris((4-tert-butylphenyl)sulfanium);bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-5-(2,2,2-trifluoroethoxy)benzenesulfonate;2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate;3-(trifluoromethoxy)benzenesulfonate;2,3,5-tris(trifluoromethyl)benzenesulfonate
CID 157110450
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
2,4-Difluoro-1-(4-hexylsulfonyl-2-methylphenyl)benzene;1-ethoxy-4-(4-heptylsulfonylphenyl)benzene;2-fluoro-1-hexylsulfonyl-4-[4-(trifluoromethyl)phenyl]benzene;2-fluoro-4-hexylsulfonyl-1-[4-(trifluoromethyl)phenyl]benzene;1-(4-heptylsulfonylphenyl)-2-(trifluoromethyl)benzene;1-(4-hexylsulfonylphenyl)-3-methylbenzene;1-(4-hexylsulfonylphenyl)-4-(trifluoromethoxy)benzene;1,2,3,4,5-pentafluoro-6-(4-heptylsulfonylphenyl)benzene
CID 157466855
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-[(4-butan-2-ylphenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium;tris(3-methoxyphenyl)sulfanium
CID 157967532
Tetrakis(dinaphthalen-1-yl(phenyl)sulfanium);1,1,2,2,3,3-hexafluoro-3-(naphthalen-1-ylmethoxy)propane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-phenylmethoxypropane-1-sulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-naphthalen-2-yloxyethanesulfonate;1,1,2,2-tetrafluoro-2-phenylmethoxyethanesulfonate;triphenylsulfanium
CID 158127298
4-(6-ethenylnaphthalen-2-yl)oxy-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;4-(4-ethenylphenoxy)benzenesulfonate;4-(4-ethenylphenyl)benzenesulfonate;4-(4-ethenylphenyl)sulfanylbenzenesulfonate;4-(4-ethenylphenyl)sulfonyl-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate
CID 158261087
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
Bis(4-tert-butylphenyl)iodanium;bis(4-methoxynaphthalen-1-yl)iodanium;9,10-diethoxy-6-oxidoperoxysulfanylanthracene-2-sulfonate;diphenyliodanium;tris((4-methoxyphenyl)-phenyliodanium);bis(1-methyl-4-oxidoperoxysulfanylbenzene);tris(trifluoromethanesulfonate)
CID 158579188
Dinaphthalen-1-yl(phenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(naphthalen-1-ylmethoxy)propane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-phenylmethoxypropane-1-sulfonate;tetrakis((4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2,2-tetrafluoro-2-phenylmethoxyethanesulfonate
CID 158748323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.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;fluoroform;1-oxidoperoxysulfanylanthracene;2,3,4,5,6-pentafluorobenzenesulfonate;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;sulfite?
The InChIKey is PIYFAABCUMXKAZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H14O5S.C15H16OS.C14H10O3S.2C12H10S2.C9H12O3S.C8H10ClS.C6HF5O3S.C6H6S.CHF3O3S.CHF3.H2O3S/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;2*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;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;1-9,15H;2*1-9,13H;4-5H,1-3H3,(H,10,11,12);2-6H,7H2,1H3;(H,12,13,14);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/q;;;;;;+1;;;;;/p-3.
What are the key properties of 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?
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 has a molecular weight of 2289.10 g/mol, XLogP of 22.76, 18 rotatable bonds, 2 hydrogen bond donors, and 24 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;fluoroform;1-oxidoperoxysulfanylanthracene;2,3,4,5,6-pentafluorobenzenesulfonate;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);trifluoromethanesulfonate;2,4,6-trimethylbenzenesulfonate;sulfite is sourced from PubChem (CID 159200078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).