bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium

C118H116ClFI3S4+7 — CID 158205847

IUPACbis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C26H31S.C21H21S.C20H19S.C14H15S.C13H12I.C12H9ClI.C12H9FI/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-19H,1-6H3;1-15H,16-18H2;3-15H,1-2H3;1-2,5-9H,3-4,10-11H2;2-10H,1H3;2*1-9H/q7*+1
InChIKeyGBMHPTDERFEWLW-UHFFFAOYSA-N
MW2097.66 g/mol
LogP22.14
Rot. Bonds19

About bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium

bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium (PubChem CID 158205847) has the molecular formula C118H116ClFI3S4+7 and a molecular weight of 2097.66 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium
PubChem CID158205847
Molecular FormulaC118H116ClFI3S4+7
Molecular Weight2097.66 g/mol
Exact Mass2095.47
IUPAC Namebis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C26H31S.C21H21S.C20H19S.C14H15S.C13H12I.C12H9ClI.C12H9FI/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-19H,1-6H3;1-15H,16-18H2;3-15H,1-2H3;1-2,5-9H,3-4,10-11H2;2-10H,1H3;2*1-9H/q7*+1
InChIKeyGBMHPTDERFEWLW-UHFFFAOYSA-N
XLogP22.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002097.66
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium with MolForge

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Related Compounds

bis(4-tert-butylphenyl)iodanium;bis(4-fluorophenyl)iodanium;bis(4-methylphenyl)iodanium;diphenyliodanium
CID 159038581
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
CID 87387831
bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium
CID 160886852
diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-chlorophenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 159514018
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylbenzenesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(4-methylphenyl)-diphenylsulfanium
CID 158150912
(4-tert-butylphenyl)-bis(4-chlorophenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[2-(4-cyclohexylphenyl)-2-oxoethyl]-diphenylsulfanium;dibutyl(phenacyl)sulfanium;heptakis(1-(1,1-difluoroethylsulfonyl)piperidine);methane;(4-methylphenyl)-diphenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 157156265
tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane
CID 159434931
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
CID 159755726

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium (CID 158205847) is bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([I+]c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Clc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium?
The InChIKey is GBMHPTDERFEWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31S.C21H21S.C20H19S.C14H15S.C13H12I.C12H9ClI.C12H9FI/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-19H,1-6H3;1-15H,16-18H2;3-15H,1-2H3;1-2,5-9H,3-4,10-11H2;2-10H,1H3;2*1-9H/q7*+1.
What are the key properties of bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium?
bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium has a molecular weight of 2097.66 g/mol, XLogP of 22.14, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium is sourced from PubChem (CID 158205847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).