cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium

C101H138F20NO25S13+ — CID 167600748

IUPACcyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium
SMILESCCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].COc1ccc(C(=O)C(C)[S+](C)C)cc1.COc1ccc(C(=O)C(C)[S+](C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C[S+](C1CCCCC1)C1CCCCC1=O.Cc1cc(C)cc(C(=O)C(C)[S+](C)C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C18H15S.C13H23OS.C13H19OS.2C12H17O2S.C11H15S.C4HF9O3S.4C4H8F2O3S.C2H3F3NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-9-6-10(2)8-12(7-9)13(14)11(3)15(4)5;2*1-9(15(3)4)12(13)10-5-7-11(14-2)8-6-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4*1-2-4(5,6)3-10(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5/h1-15H;11,13H,2-10H2,1H3;6-8,11H,1-5H3;2*5-9H,1-4H3;1,3-4,7-8H,2,5-6,9-10H2;(H,14,15,16);4*2-3H2,1H3,(H,7,8,9);1H3/q6*+1;;;;;;-1/p-4
InChIKeyJRWYMPGMXLCFQY-UHFFFAOYSA-J
MW2563.03 g/mol
LogP22.53
Rot. Bonds34

About cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium

cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium (PubChem CID 167600748) has the molecular formula C101H138F20NO25S13+ and a molecular weight of 2563.03 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium
PubChem CID167600748
Molecular FormulaC101H138F20NO25S13+
Molecular Weight2563.03 g/mol
Exact Mass2560.56
IUPAC Namecyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium
SMILESCCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].COc1ccc(C(=O)C(C)[S+](C)C)cc1.COc1ccc(C(=O)C(C)[S+](C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C[S+](C1CCCCC1)C1CCCCC1=O.Cc1cc(C)cc(C(=O)C(C)[S+](C)C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C18H15S.C13H23OS.C13H19OS.2C12H17O2S.C11H15S.C4HF9O3S.4C4H8F2O3S.C2H3F3NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-9-6-10(2)8-12(7-9)13(14)11(3)15(4)5;2*1-9(15(3)4)12(13)10-5-7-11(14-2)8-6-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4*1-2-4(5,6)3-10(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5/h1-15H;11,13H,2-10H2,1H3;6-8,11H,1-5H3;2*5-9H,1-4H3;1,3-4,7-8H,2,5-6,9-10H2;(H,14,15,16);4*2-3H2,1H3,(H,7,8,9);1H3/q6*+1;;;;;;-1/p-4
InChIKeyJRWYMPGMXLCFQY-UHFFFAOYSA-J
XLogP22.53
TPSA452.29 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002563.03
LogP ≤ 522.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium with MolForge

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Related Compounds

4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185860
[5-[4-[4-(4-Methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 58185893
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[5-(4-Methoxy-3-methoxysulfonylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292844
[5-(4-Methoxy-3-methoxysulfonylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxybenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292847
[5-(4-Methoxy-3-methoxysulfonylbenzoyl)-2-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292852
[5-Acetyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292854
[5-Acetyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)benzoyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292858
[5-Methylsulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)benzoyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292861
[5-(3-Methoxysulfonyl-4-methylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292872
[5-(3-Methoxysulfonyl-4-methylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292877

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium?
The IUPAC name of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium (CID 167600748) is cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium.
What is the SMILES notation for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium?
The canonical SMILES for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium is CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].CCC(F)(F)CS(=O)(=O)[O-].COc1ccc(C(=O)C(C)[S+](C)C)cc1.COc1ccc(C(=O)C(C)[S+](C)C)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C[S+](C1CCCCC1)C1CCCCC1=O.Cc1cc(C)cc(C(=O)C(C)[S+](C)C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium?
The InChIKey is JRWYMPGMXLCFQY-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H15S.C13H23OS.C13H19OS.2C12H17O2S.C11H15S.C4HF9O3S.4C4H8F2O3S.C2H3F3NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-9-6-10(2)8-12(7-9)13(14)11(3)15(4)5;2*1-9(15(3)4)12(13)10-5-7-11(14-2)8-6-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4*1-2-4(5,6)3-10(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5/h1-15H;11,13H,2-10H2,1H3;6-8,11H,1-5H3;2*5-9H,1-4H3;1,3-4,7-8H,2,5-6,9-10H2;(H,14,15,16);4*2-3H2,1H3,(H,7,8,9);1H3/q6*+1;;;;;;-1/p-4.
What are the key properties of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium?
cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium has a molecular weight of 2563.03 g/mol, XLogP of 22.53, 34 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tetrakis(2,2-difluorobutane-1-sulfonate);[1-(3,5-dimethylphenyl)-1-oxopropan-2-yl]-dimethylsulfanium;bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;triphenylsulfanium is sourced from PubChem (CID 167600748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).