benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium

C76H74ClF9N8O23S12 — CID 158962539

IUPACbenzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C18H23OS.C13H16NS.C12H8N3O8S2.C7H4ClF3NO4S2.C7H4F3N2O6S2.C7H5F3NO4S2.2C6H6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;16-14(17)9-1-5-11(6-2-9)24(20,21)13-25(22,23)12-7-3-10(4-8-12)15(18)19;8-5-1-3-6(4-2-5)17(13,14)12-18(15,16)7(9,10)11;8-7(9,10)20(17,18)11-19(15,16)6-3-1-5(2-4-6)12(13)14;8-7(9,10)17(14,15)11-16(12,13)6-4-2-1-3-5-6;2*7-6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-8H;1-4H;1-4H;1-5H;2*1-5,7H/q2*+1;4*-1;;/p+2
InChIKeyJMULCDDMPYVCPU-UHFFFAOYSA-P
MW2058.70 g/mol
LogP17.16
Rot. Bonds22

About benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium

benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium (PubChem CID 158962539) has the molecular formula C76H74ClF9N8O23S12 and a molecular weight of 2058.70 g/mol. Its IUPAC name is benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium.

Molecular Properties

Compound Namebenzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium
PubChem CID158962539
Molecular FormulaC76H74ClF9N8O23S12
Molecular Weight2058.70 g/mol
Exact Mass2056.11
IUPAC Namebenzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C18H23OS.C13H16NS.C12H8N3O8S2.C7H4ClF3NO4S2.C7H4F3N2O6S2.C7H5F3NO4S2.2C6H6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;16-14(17)9-1-5-11(6-2-9)24(20,21)13-25(22,23)12-7-3-10(4-8-12)15(18)19;8-5-1-3-6(4-2-5)17(13,14)12-18(15,16)7(9,10)11;8-7(9,10)20(17,18)11-19(15,16)6-3-1-5(2-4-6)12(13)14;8-7(9,10)17(14,15)11-16(12,13)6-4-2-1-3-5-6;2*7-6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-8H;1-4H;1-4H;1-5H;2*1-5,7H/q2*+1;4*-1;;/p+2
InChIKeyJMULCDDMPYVCPU-UHFFFAOYSA-P
XLogP17.16
TPSA473.10 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.70
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;tris(4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);1-methyl-3-(thiolan-1-ium-1-yl)indole;4,4,5,5,6,6,7,7-octafluoro-1lambda6,3lambda6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;phenylsulfanium;1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
CID 157374047
(4-aminophenyl)sulfonyl-octylsulfonylazanide;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethylsulfonyl(piperidin-1-ylmethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate;bis(triphenylsulfanium)
CID 159164786
(4-aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate
CID 165102111
(4-Aminophenyl)sulfonyl-octylsulfinylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;octylsulfonyl-(4-pyrrolidin-1-ylphenyl)sulfonylazanide;bis(triphenylsulfanium);hydrate
CID 161781141

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium?
The IUPAC name of benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium (CID 158962539) is benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium.
What is the SMILES notation for benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium?
The canonical SMILES for benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium?
The InChIKey is JMULCDDMPYVCPU-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23OS.C13H16NS.C12H8N3O8S2.C7H4ClF3NO4S2.C7H4F3N2O6S2.C7H5F3NO4S2.2C6H6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;16-14(17)9-1-5-11(6-2-9)24(20,21)13-25(22,23)12-7-3-10(4-8-12)15(18)19;8-5-1-3-6(4-2-5)17(13,14)12-18(15,16)7(9,10)11;8-7(9,10)20(17,18)11-19(15,16)6-3-1-5(2-4-6)12(13)14;8-7(9,10)17(14,15)11-16(12,13)6-4-2-1-3-5-6;2*7-6-4-2-1-3-5-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-8H;1-4H;1-4H;1-5H;2*1-5,7H/q2*+1;4*-1;;/p+2.
What are the key properties of benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium?
benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium has a molecular weight of 2058.70 g/mol, XLogP of 17.16, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl(trifluoromethylsulfonyl)azanide;bis[(4-nitrophenyl)sulfonyl]azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-chlorophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;(4-nitrophenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;phenylsulfanium is sourced from PubChem (CID 158962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).