tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium

C91H113F9INO22S11 — CID 157095604

IUPACtetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium
SMILESCC(C)(C)c1ccc([SH2+])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1ccc([IH+])cc1.COc1ccc([SH2+])cc1.COc1cccc([SH2+])c1.[SH2+]c1ccccc1
InChIInChI=1S/C14H13F9NO7S3.4C10H14O3S.C10H14S.C7H8IO.2C7H8OS.C6H6S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;4*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-10(2,3)8-4-6-9(11)7-5-8;1-9-7-4-2-6(8)3-5-7;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3;4*4-8H,3H2,1-2H3,(H,11,12,13);4-7,11H,1-3H3;2-5,8H,1H3;2*2-5,9H,1H3;1-5,7H/q-1;;;;;;+1;;;
InChIKeyAFEGDKGQHVFLAJ-UHFFFAOYSA-N
MW2223.51 g/mol
LogP16.39
Rot. Bonds25

About tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium

tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium (PubChem CID 157095604) has the molecular formula C91H113F9INO22S11 and a molecular weight of 2223.51 g/mol. Its IUPAC name is tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium.

Molecular Properties

Compound Nametetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium
PubChem CID157095604
Molecular FormulaC91H113F9INO22S11
Molecular Weight2223.51 g/mol
Exact Mass2221.36
IUPAC Nametetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium
SMILESCC(C)(C)c1ccc([SH2+])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1ccc([IH+])cc1.COc1ccc([SH2+])cc1.COc1cccc([SH2+])c1.[SH2+]c1ccccc1
InChIInChI=1S/C14H13F9NO7S3.4C10H14O3S.C10H14S.C7H8IO.2C7H8OS.C6H6S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;4*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-10(2,3)8-4-6-9(11)7-5-8;1-9-7-4-2-6(8)3-5-7;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3;4*4-8H,3H2,1-2H3,(H,11,12,13);4-7,11H,1-3H3;2-5,8H,1H3;2*2-5,9H,1H3;1-5,7H/q-1;;;;;;+1;;;
InChIKeyAFEGDKGQHVFLAJ-UHFFFAOYSA-N
XLogP16.39
TPSA382.24 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002223.51
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tris(triphenylsulfanium)
CID 161085968
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis((4-phenylphenyl) 2,2-dimethylbutanoate);triphenylsulfanium
CID 158545473
[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium
CID 161004935
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157183932
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 123477531
bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate;triphenylsulfanium
CID 157119134
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tetrakis(triphenylsulfanium)
CID 162072939

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium?
The IUPAC name of tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium (CID 157095604) is tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium.
What is the SMILES notation for tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium?
The canonical SMILES for tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium is CC(C)(C)c1ccc([SH2+])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1ccc([IH+])cc1.COc1ccc([SH2+])cc1.COc1cccc([SH2+])c1.[SH2+]c1ccccc1.
What is the InChIKey of tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium?
The InChIKey is AFEGDKGQHVFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9NO7S3.4C10H14O3S.C10H14S.C7H8IO.2C7H8OS.C6H6S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;4*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-10(2,3)8-4-6-9(11)7-5-8;1-9-7-4-2-6(8)3-5-7;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6/h4-8H,3H2,1-2H3;4*4-8H,3H2,1-2H3,(H,11,12,13);4-7,11H,1-3H3;2-5,8H,1H3;2*2-5,9H,1H3;1-5,7H/q-1;;;;;;+1;;;.
What are the key properties of tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium?
tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium has a molecular weight of 2223.51 g/mol, XLogP of 16.39, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium is sourced from PubChem (CID 157095604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).