2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one

C181H198F12O37S12 — CID 159330027

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one (PubChem CID 159330027) has the molecular formula C181H198F12O37S12 and a molecular weight of 3578.32 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one
• PubChem CID: 159330027
• Molecular Formula: C181H198F12O37S12
• Molecular Weight: 3578.32 g/mol
• Exact Mass: 3575.01
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one
• SMILES: CC(=O)C[S+]1CCCC1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C22H23S.C19H17OS.2C19H17S.C14H20F2O6S.C13H18F2O5S.C12H16F2O6S.C12H14F2O6S.C12H16F2O5S.C10H10F2O7S.C7H13OS/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;1-7(8)6-9-4-2-3-5-9/h2*4-17H,1-3H3;1-14,20H,15H2;2*2-15H,1H3;9-10,17H,1-8H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);6-9,15H,1-5H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);3-7H,1-2H2,(H,15,16,17);2-6H2,1H3/q5*+1;;;;;;;+1/p-6
• InChIKey: LEVYFRSUIVBXTG-UHFFFAOYSA-H
• XLogP: 33.41
• TPSA: 622.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 39
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3578.32
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one (CID 159330027) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one is CC(=O)C[S+]1CCCC1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one?

The InChIKey is LEVYFRSUIVBXTG-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H23S.C19H17OS.2C19H17S.C14H20F2O6S.C13H18F2O5S.C12H16F2O6S.C12H14F2O6S.C12H16F2O5S.C10H10F2O7S.C7H13OS/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;1-7(8)6-9-4-2-3-5-9/h2*4-17H,1-3H3;1-14,20H,15H2;2*2-15H,1H3;9-10,17H,1-8H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);6-9,15H,1-5H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);3-7H,1-2H2,(H,15,16,17);2-6H2,1H3/q5*+1;;;;;;;+1/p-6.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one has a molecular weight of 3578.32 g/mol, XLogP of 33.41, 39 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 159330027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).