1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium

C104H172F2O20S2 — CID 158137997

About 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium

1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158137997) has the molecular formula C104H172F2O20S2 and a molecular weight of 1844.63 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158137997
• Molecular Formula: C104H172F2O20S2
• Molecular Weight: 1844.63 g/mol
• Exact Mass: 1843.19
• IUPAC Name: 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H32O2.C18H26F2O7S.C18H15S.C15H24O3.C14H20O4.C10H16O4.10CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)10-26-15(22)18(19,20)28(23,24)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11-13H,3-10H2,1-2H3,(H,23,24,25);1-15H;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;7H,4-6H2,1-3H3;10*1H4/q;;+1;;;;;;;;;;;;;/p-1
• InChIKey: FTOXBJRSYIFNSM-UHFFFAOYSA-M
• XLogP: 24.41
• TPSA: 287.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.63
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158137997) is 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is FTOXBJRSYIFNSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O2.C18H26F2O7S.C18H15S.C15H24O3.C14H20O4.C10H16O4.10CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)10-26-15(22)18(19,20)28(23,24)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11-13H,3-10H2,1-2H3,(H,23,24,25);1-15H;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;7H,4-6H2,1-3H3;10*1H4/q;;+1;;;;;;;;;;;;;/p-1.

What are the key properties of 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium?

1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1844.63 g/mol, XLogP of 24.41, 23 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[3-(2-methylbutanoyloxy)-1-adamantyl]methoxy]-2-oxoethanesulfonate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158137997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).