benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite

C150H190F12O23PS15-3 — CID 159434652

About benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite

benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite (PubChem CID 159434652) has the molecular formula C150H190F12O23PS15-3 and a molecular weight of 3101.10 g/mol. Its IUPAC name is benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite.

Molecular Properties

• Compound Name: benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite
• PubChem CID: 159434652
• Molecular Formula: C150H190F12O23PS15-3
• Molecular Weight: 3101.10 g/mol
• Exact Mass: 3097.91
• IUPAC Name: benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite
• SMILES: C#CC#CC#C.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCOC(=O)c1ccccc1SOO[O-].CCCCOc1ccc([SH+]c2ccccc2)cc1.FC(F)F.FP(F)(F)(F)F.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S([O-])[O-].O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.[F-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
• InChI: InChI=1S/2C18H14S2.C16H17OS.C16H18OS.C13H17OS.2C13H28.C12H10S2.C11H14O5S.2C6H6O3S.C6H2.CHF3O3S.CHF3.F5P.FH.2H2O3S.7H2/c2*1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;2*1-3-5-7-9-11-13-12-10-8-6-4-2;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3-8-14-11(12)9-6-4-5-7-10(9)17-16-15-13;2*7-10(8,9)6-4-2-1-3-5-6;1-3-5-6-4-2;2-1(3,4)8(5,6)7;2-1(3)4;1-6(2,3,4)5;;2*1-4(2)3;;;;;;;/h2*1-14H;1-2,5-8,11H,3-4,9-10,12H2;4-12H,2-3,13H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;2*3-13H2,1-2H3;1-9,13H;4-7,13H,2-3,8H2,1H3;2*1-5H,(H,7,8,9);1-2H;(H,5,6,7);1H;;1H;2*(H2,1,2,3);7*1H/q;;+1;;+1;;;;;;;;;;;;;;;;;;;;/p-5
• InChIKey: QRMFMHTZJGGMQC-UHFFFAOYSA-I
• XLogP: 38.41
• TPSA: 409.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.10
LogP ≤ 5	38.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite?

The IUPAC name of benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite (CID 159434652) is benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite.

What is the SMILES notation for benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite?

The canonical SMILES for benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite is C#CC#CC#C.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCOC(=O)c1ccccc1SOO[O-].CCCCOc1ccc([SH+]c2ccccc2)cc1.FC(F)F.FP(F)(F)(F)F.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S([O-])[O-].O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.[F-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.

What is the InChIKey of benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite?

The InChIKey is QRMFMHTZJGGMQC-UHFFFAOYSA-I. The full InChI is InChI=1S/2C18H14S2.C16H17OS.C16H18OS.C13H17OS.2C13H28.C12H10S2.C11H14O5S.2C6H6O3S.C6H2.CHF3O3S.CHF3.F5P.FH.2H2O3S.7H2/c2*1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;2*1-3-5-7-9-11-13-12-10-8-6-4-2;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-3-8-14-11(12)9-6-4-5-7-10(9)17-16-15-13;2*7-10(8,9)6-4-2-1-3-5-6;1-3-5-6-4-2;2-1(3,4)8(5,6)7;2-1(3)4;1-6(2,3,4)5;;2*1-4(2)3;;;;;;;/h2*1-14H;1-2,5-8,11H,3-4,9-10,12H2;4-12H,2-3,13H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;2*3-13H2,1-2H3;1-9,13H;4-7,13H,2-3,8H2,1H3;2*1-5H,(H,7,8,9);1-2H;(H,5,6,7);1H;;1H;2*(H2,1,2,3);7*1H/q;;+1;;+1;;;;;;;;;;;;;;;;;;;;/p-5.

What are the key properties of benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite?

benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite has a molecular weight of 3101.10 g/mol, XLogP of 38.41, 51 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;(4-butoxyphenyl)-phenylsulfanium;butyl 2-oxidoperoxysulfanylbenzoate;fluoroform;hexa-1,3,5-triyne;molecular hydrogen;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;pentafluoro-λ5-phosphane;bis(phenyl-(4-phenylsulfanylphenyl)sulfanium);phenyl-(4-sulfanylphenyl)sulfanium;1-phenyl-2-(thian-1-ium-1-yl)ethanone;bis(tridecane);trifluoromethanesulfonate;fluoride;disulfite is sourced from PubChem (CID 159434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).