(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)

C193H280NO30S18+ — CID 158376044

About (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)

(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate) (PubChem CID 158376044) has the molecular formula C193H280NO30S18+ and a molecular weight of 3671.55 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate).

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)
• PubChem CID: 158376044
• Molecular Formula: C193H280NO30S18+
• Molecular Weight: 3671.55 g/mol
• Exact Mass: 3667.54
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([SH2+])cc1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCCCS(=O)(=O)[O-].COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C#CC(=O)S.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C22H23S.C19H40O3S.C19H17OS.C16H13NO3S.C15H32O3S.C12H15OS.2C11H24O3S.C10H16O4S.C10H14S.C8H18O3S.C6H14O3S.5C6H6S.C4H2O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;2*1-2-3-4-5-6-7-8-9-10-11-15(12,13)14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-5-6-10(7,8)9;5*7-6-4-2-1-3-5-6;5-3(6)1-2-4(7)8/h4-17H,1-3H3;2-19H2,1H3,(H,20,21,22);2-15H,1H3;1-11,17-18H;2-15H2,1H3,(H,16,17,18);1-3,6-7H,4-5,8-10H2;2*2-11H2,1H3,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);4-7,11H,1-3H3;2-8H2,1H3,(H,9,10,11);2-6H2,1H3,(H,7,8,9);5*1-5,7H;(H,5,6)(H,7,8)/q+1;;+1;;;+1;;;;;;;;;;;;/p-2
• InChIKey: GVEZBLVEEKIGJH-UHFFFAOYSA-L
• XLogP: 44.01
• TPSA: 551.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 81
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3671.55
LogP ≤ 5	44.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate) (CID 158376044) is (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate).

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([SH2+])cc1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCS(=O)(=O)[O-].CCCCCCS(=O)(=O)[O-].COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C#CC(=O)S.[O-]OOSc1ccc2cccc(Nc3ccccc3)c2c1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)?

The InChIKey is GVEZBLVEEKIGJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23S.C19H40O3S.C19H17OS.C16H13NO3S.C15H32O3S.C12H15OS.2C11H24O3S.C10H16O4S.C10H14S.C8H18O3S.C6H14O3S.5C6H6S.C4H2O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;18-19-20-21-14-10-9-12-5-4-8-16(15(12)11-14)17-13-6-2-1-3-7-13;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;2*1-2-3-4-5-6-7-8-9-10-11-15(12,13)14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-2-3-4-5-6-7-8-12(9,10)11;1-2-3-4-5-6-10(7,8)9;5*7-6-4-2-1-3-5-6;5-3(6)1-2-4(7)8/h4-17H,1-3H3;2-19H2,1H3,(H,20,21,22);2-15H,1H3;1-11,17-18H;2-15H2,1H3,(H,16,17,18);1-3,6-7H,4-5,8-10H2;2*2-11H2,1H3,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);4-7,11H,1-3H3;2-8H2,1H3,(H,9,10,11);2-6H2,1H3,(H,7,8,9);5*1-5,7H;(H,5,6)(H,7,8)/q+1;;+1;;;+1;;;;;;;;;;;;/p-2.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate)?

(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate) has a molecular weight of 3671.55 g/mol, XLogP of 44.01, 81 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)sulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;hexane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium;nonadecane-1-sulfonate;octane-1-sulfonate;7-oxidoperoxysulfanyl-N-phenylnaphthalen-1-amine;4-oxo-4-sulfanylbut-2-ynoate;pentadecane-1-sulfonate;phenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(undecane-1-sulfonate) is sourced from PubChem (CID 158376044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).