1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C121H177F22O56S11-11 — CID 157300247

About 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 157300247) has the molecular formula C121H177F22O56S11-11 and a molecular weight of 3298.38 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
• PubChem CID: 157300247
• Molecular Formula: C121H177F22O56S11-11
• Molecular Weight: 3298.38 g/mol
• Exact Mass: 3295.76
• IUPAC Name: 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
• SMILES: CC1(C)C2CCC(COC(=O)C(F)(F)SOO[O-])C1C2.CC1C2CCC(C2)C1COC(=O)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1CC2CCC1C2)C(F)(F)SOO[O-].O=C(OCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCCCCCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCO1)C(F)(F)SOO[O-].O=C(OCCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCCCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCCCCC1CCCCC1)C(F)(F)SOO[O-]
• InChI: InChI=1S/C15H26F2O5S.C13H18F2O5S.C12H18F2O5S.C12H20F2O5S.C11H16F2O5S.C11H18F2O5S.C10H14F2O5S.2C10H16F2O5S.C9H14F2O5S.C8H12F2O6S/c16-15(17,23-22-21-19)14(18)20-12-13-10-8-6-4-2-1-3-5-7-9-11-13;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-11(2)8-4-3-7(9(11)5-8)6-17-10(15)12(13,14)20-19-18-16;13-12(14,20-19-18-16)11(15)17-9-5-4-8-10-6-2-1-3-7-10;1-6-7-2-3-8(4-7)9(6)5-16-10(14)11(12,13)19-18-17-15;12-11(13,19-18-17-15)10(14)16-8-4-7-9-5-2-1-3-6-9;11-10(12,18-17-16-14)9(13)15-5-8-4-6-1-2-7(8)3-6;11-10(12,18-17-16-14)9(13)15-7-6-8-4-2-1-3-5-8;11-10(12,18-17-16-14)9(13)15-7-8-5-3-1-2-4-6-8;10-9(11,17-16-15-13)8(12)14-6-7-4-2-1-3-5-7;9-8(10,17-16-15-12)7(11)14-5-6-3-1-2-4-13-6/h13,19H,1-12H2;8-10,17H,1-7H2;7-9,16H,3-6H2,1-2H3;10,16H,1-9H2;6-9,15H,2-5H2,1H3;9,15H,1-8H2;6-8,14H,1-5H2;2*8,14H,1-7H2;7,13H,1-6H2;6,12H,1-5H2/p-11
• InChIKey: BBUWKKRRUHBBSO-UHFFFAOYSA-C
• XLogP: 22.46
• TPSA: 755.25 Ų
• H-Bond Acceptors: 67
• Rotatable Bonds: 72
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3298.38
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	67

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 157300247) is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1(C)C2CCC(COC(=O)C(F)(F)SOO[O-])C1C2.CC1C2CCC(C2)C1COC(=O)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC1CC2CCC1C2)C(F)(F)SOO[O-].O=C(OCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCCCCCCCC1)C(F)(F)SOO[O-].O=C(OCC1CCCCO1)C(F)(F)SOO[O-].O=C(OCCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCCCC1CCCCC1)C(F)(F)SOO[O-].O=C(OCCCCC1CCCCC1)C(F)(F)SOO[O-].

What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The InChIKey is BBUWKKRRUHBBSO-UHFFFAOYSA-C. The full InChI is InChI=1S/C15H26F2O5S.C13H18F2O5S.C12H18F2O5S.C12H20F2O5S.C11H16F2O5S.C11H18F2O5S.C10H14F2O5S.2C10H16F2O5S.C9H14F2O5S.C8H12F2O6S/c16-15(17,23-22-21-19)14(18)20-12-13-10-8-6-4-2-1-3-5-7-9-11-13;14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-11(2)8-4-3-7(9(11)5-8)6-17-10(15)12(13,14)20-19-18-16;13-12(14,20-19-18-16)11(15)17-9-5-4-8-10-6-2-1-3-7-10;1-6-7-2-3-8(4-7)9(6)5-16-10(14)11(12,13)19-18-17-15;12-11(13,19-18-17-15)10(14)16-8-4-7-9-5-2-1-3-6-9;11-10(12,18-17-16-14)9(13)15-5-8-4-6-1-2-7(8)3-6;11-10(12,18-17-16-14)9(13)15-7-6-8-4-2-1-3-5-8;11-10(12,18-17-16-14)9(13)15-7-8-5-3-1-2-4-6-8;10-9(11,17-16-15-13)8(12)14-6-7-4-2-1-3-5-7;9-8(10,17-16-15-12)7(11)14-5-6-3-1-2-4-13-6/h13,19H,1-12H2;8-10,17H,1-7H2;7-9,16H,3-6H2,1-2H3;10,16H,1-9H2;6-9,15H,2-5H2,1H3;9,15H,1-8H2;6-8,14H,1-5H2;2*8,14H,1-7H2;7,13H,1-6H2;6,12H,1-5H2/p-11.

What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 3298.38 g/mol, XLogP of 22.46, 72 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 157300247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).