bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

C130H139F60O30S14+ — CID 158412910

About bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158412910) has the molecular formula C130H139F60O30S14+ and a molecular weight of 3770.33 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 158412910
• Molecular Formula: C130H139F60O30S14+
• Molecular Weight: 3770.33 g/mol
• Exact Mass: 3767.45
• IUPAC Name: bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: CC(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCC(C(=O)c1ccccc1)[S+]1CCCC1.CCCC[S+](CCCC)CC(=O)c1ccccc1.O=C(C[S+](CCO)CCO)c1ccccc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C1c2ccccc2CCC1[S+]1CCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C16H23OS.C16H25OS.C14H17OS.C14H19OS.2C13H17OS.C12H17O3S.C8H4F6O3S.6C4HF9O3S/c1-2-3-11-15(18-12-7-8-13-18)16(17)14-9-5-4-6-10-14;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-11(15-9-5-6-10-15)13(14)12-7-3-2-4-8-12;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;13-6-8-16(9-7-14)10-12(15)11-4-2-1-3-5-11;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;6*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3;7-11H,3-6,12-14H2,1-2H3;1-2,5-6,13H,3-4,7-10H2;3-5,8-9H,6-7,10-11H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;1-5,13-14H,6-10H2;1-3,15H;6*(H,14,15,16)/q7*+1;;;;;;;/p-6
• InChIKey: GZNLPUOOHMKTES-UHFFFAOYSA-H
• XLogP: 34.44
• TPSA: 541.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3770.33
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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 bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 158412910) is bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is CC(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCC(C(=O)c1ccccc1)[S+]1CCCC1.CCCC[S+](CCCC)CC(=O)c1ccccc1.O=C(C[S+](CCO)CCO)c1ccccc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C1c2ccccc2CCC1[S+]1CCCC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[O-]OOSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is GZNLPUOOHMKTES-UHFFFAOYSA-H. The full InChI is InChI=1S/C16H23OS.C16H25OS.C14H17OS.C14H19OS.2C13H17OS.C12H17O3S.C8H4F6O3S.6C4HF9O3S/c1-2-3-11-15(18-12-7-8-13-18)16(17)14-9-5-4-6-10-14;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-11(15-9-5-6-10-15)13(14)12-7-3-2-4-8-12;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;13-6-8-16(9-7-14)10-12(15)11-4-2-1-3-5-11;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18-17-16-15;6*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3;7-11H,3-6,12-14H2,1-2H3;1-2,5-6,13H,3-4,7-10H2;3-5,8-9H,6-7,10-11H2,1-2H3;2-4,7-8,11H,5-6,9-10H2,1H3;1,3-4,7-8H,2,5-6,9-11H2;1-5,13-14H,6-10H2;1-3,15H;6*(H,14,15,16)/q7*+1;;;;;;;/p-6.

What are the key properties of bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 3770.33 g/mol, XLogP of 34.44, 53 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxyethyl)-phenacylsulfanium;dibutyl(phenacyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)hexan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158412910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).