1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate

C105H143F12N3O24S10 — CID 158503249

IUPAC1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C)OC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(OC(=O)C1CCC(CS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(C)(=O)=O)CC1)C1CCCCC1.CC1(OC(=O)C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C2)C2CC3CC(C2)CC1C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H32F4NO8S3.C20H17OS.C20H29OS.C18H27F2NO7S2.C14H21S.C13H19F6NO7S2/c1-18(2,16-7-5-4-6-8-16)33-17(26)15-11-9-14(10-12-15)13-35(29,30)19(21,22)20(23,24)36(31,32)25-34(3,27)28;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-17(14-6-11-5-12(8-14)9-15(17)7-11)28-16(22)13-3-2-4-21(10-13)29(23,24)18(19,20)30(25,26)27;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)27-9(21)8-4-6-20(7-5-8)28(22,23)12(16,17)11(14,15)13(18,19)29(24,25)26/h14-16H,4-13H2,1-3H3;1-12,21H,13-14H2;10-13,16H,3-9,14-15H2,1-2H3;11-15H,2-10H2,1H3,(H,25,26,27);6-9H,4-5,10-11H2,1-3H3;8H,4-7H2,1-3H3,(H,24,25,26)/q-1;2*+1;;+1;/p-2
InChIKeyHKDTWVAJCRZEOX-UHFFFAOYSA-L
MW2379.94 g/mol
LogP21.70
Rot. Bonds29

About 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate

1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate (PubChem CID 158503249) has the molecular formula C105H143F12N3O24S10 and a molecular weight of 2379.94 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
PubChem CID158503249
Molecular FormulaC105H143F12N3O24S10
Molecular Weight2379.94 g/mol
Exact Mass2377.71
IUPAC Name1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C)OC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(OC(=O)C1CCC(CS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(C)(=O)=O)CC1)C1CCCCC1.CC1(OC(=O)C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C2)C2CC3CC(C2)CC1C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H32F4NO8S3.C20H17OS.C20H29OS.C18H27F2NO7S2.C14H21S.C13H19F6NO7S2/c1-18(2,16-7-5-4-6-8-16)33-17(26)15-11-9-14(10-12-15)13-35(29,30)19(21,22)20(23,24)36(31,32)25-34(3,27)28;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-17(14-6-11-5-12(8-14)9-15(17)7-11)28-16(22)13-3-2-4-21(10-13)29(23,24)18(19,20)30(25,26)27;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)27-9(21)8-4-6-20(7-5-8)28(22,23)12(16,17)11(14,15)13(18,19)29(24,25)26/h14-16H,4-13H2,1-3H3;1-12,21H,13-14H2;10-13,16H,3-9,14-15H2,1-2H3;11-15H,2-10H2,1H3,(H,25,26,27);6-9H,4-5,10-11H2,1-3H3;8H,4-7H2,1-3H3,(H,24,25,26)/q-1;2*+1;;+1;/p-2
InChIKeyHKDTWVAJCRZEOX-UHFFFAOYSA-L
XLogP21.70
TPSA421.88 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.94
LogP ≤ 521.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)
CID 159931900

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The IUPAC name of 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate (CID 158503249) is 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate.
What is the SMILES notation for 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The canonical SMILES for 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C)OC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(OC(=O)C1CCC(CS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(C)(=O)=O)CC1)C1CCCCC1.CC1(OC(=O)C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C2)C2CC3CC(C2)CC1C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
The InChIKey is HKDTWVAJCRZEOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32F4NO8S3.C20H17OS.C20H29OS.C18H27F2NO7S2.C14H21S.C13H19F6NO7S2/c1-18(2,16-7-5-4-6-8-16)33-17(26)15-11-9-14(10-12-15)13-35(29,30)19(21,22)20(23,24)36(31,32)25-34(3,27)28;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-17(14-6-11-5-12(8-14)9-15(17)7-11)28-16(22)13-3-2-4-21(10-13)29(23,24)18(19,20)30(25,26)27;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)27-9(21)8-4-6-20(7-5-8)28(22,23)12(16,17)11(14,15)13(18,19)29(24,25)26/h14-16H,4-13H2,1-3H3;1-12,21H,13-14H2;10-13,16H,3-9,14-15H2,1-2H3;11-15H,2-10H2,1H3,(H,25,26,27);6-9H,4-5,10-11H2,1-3H3;8H,4-7H2,1-3H3,(H,24,25,26)/q-1;2*+1;;+1;/p-2.
What are the key properties of 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate?
1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate has a molecular weight of 2379.94 g/mol, XLogP of 21.70, 29 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;[2-[[4-(2-cyclohexylpropan-2-yloxycarbonyl)cyclohexyl]methylsulfonyl]-1,1,2,2-tetrafluoroethyl]sulfonyl-methylsulfonylazanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[3-[(2-methyl-2-adamantyl)oxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate is sourced from PubChem (CID 158503249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).