bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)

C171H229F14O18S7+7 — CID 157417022

About bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)

bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium) (PubChem CID 157417022) has the molecular formula C171H229F14O18S7+7 and a molecular weight of 3063.14 g/mol. Its IUPAC name is bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium).

Molecular Properties

• Compound Name: bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)
• PubChem CID: 157417022
• Molecular Formula: C171H229F14O18S7+7
• Molecular Weight: 3063.14 g/mol
• Exact Mass: 3060.48
• IUPAC Name: bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
• InChI: InChI=1S/C21H26F2O2.C14H20F2O3.2C14H20F2O2.C14H21S.C13H16F2O3.C11H12F2O4.C10H16F2O2.6C10H13S/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;2*1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8;6*1-2-6-10(7-3-1)11-8-4-5-9-11/h3-6,15-16H,7-13H2,1-2H3;9-10,18H,2-8H2,1H3;2*9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3;6*1-3,6-7H,4-5,8-9H2/q;;;;+1;;;;6*+1
• InChIKey: BOYWSUQTDJNRGT-UHFFFAOYSA-N
• XLogP: 39.08
• TPSA: 247.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3063.14
LogP ≤ 5	39.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)?

The IUPAC name of bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium) (CID 157417022) is bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium).

What is the SMILES notation for bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)?

The canonical SMILES for bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium) is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC1CCCCC1.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.

What is the InChIKey of bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)?

The InChIKey is BOYWSUQTDJNRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O2.C14H20F2O3.2C14H20F2O2.C14H21S.C13H16F2O3.C11H12F2O4.C10H16F2O2.6C10H13S/c1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;2*1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)14-7-8-5-3-2-4-6-8;6*1-2-6-10(7-3-1)11-8-4-5-9-11/h3-6,15-16H,7-13H2,1-2H3;9-10,18H,2-8H2,1H3;2*9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;7-9H,2-6H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3;6*1-3,6-7H,4-5,8-9H2/q;;;;+1;;;;6*+1.

What are the key properties of bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium)?

bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium) has a molecular weight of 3063.14 g/mol, XLogP of 39.08, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-adamantylmethyl 2,2-difluoropropanoate);1-(4-tert-butylphenyl)thiolan-1-ium;cyclohexylmethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;hexakis(1-phenylthiolan-1-ium) is sourced from PubChem (CID 157417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).