1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

C142H202F2O38S6 — CID 157428277

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 157428277) has the molecular formula C142H202F2O38S6 and a molecular weight of 2747.54 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
• PubChem CID: 157428277
• Molecular Formula: C142H202F2O38S6
• Molecular Weight: 2747.54 g/mol
• Exact Mass: 2745.22
• IUPAC Name: 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc2cc(O)ccc2c1.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1
• InChI: InChI=1S/C19H32O2.2C17H27O2S.C17H26O2.C16H18O3.C15H22O7S.C14H12O3.C13H16O7S.C8H16O5S.C6H8F2O5S/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;2*1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-9(2)14(16)17-13-6-4-10-7-12(15)5-3-11(10)8-13;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-4-8(2,3)7(9)13-5-6-14(10,11)12;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h12-16H,6-11H2,1-5H3;2*12-15H,2-11H2,1H3;11-15H,1,5-9H2,2-4H3;5-10,17H,4H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;3-8,15H,1H2,2H3;7-9,11-12H,1,3-5H2,2H3;4-6H2,1-3H3,(H,10,11,12);1,3H2,2H3,(H,10,11,12)/q;2*+1;;;;;;;/p-2
• InChIKey: BQFLKHIGLYRWJX-UHFFFAOYSA-L
• XLogP: 23.92
• TPSA: 557.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2747.54
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (CID 157428277) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.

What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc2cc(O)ccc2c1.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.CC1(OC(=O)C[S+]2CCCC2)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc2cc(O)ccc2c1.

What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The InChIKey is BQFLKHIGLYRWJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H32O2.2C17H27O2S.C17H26O2.C16H18O3.C15H22O7S.C14H12O3.C13H16O7S.C8H16O5S.C6H8F2O5S/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;2*1-17(19-16(18)11-20-4-2-3-5-20)14-7-12-6-13(9-14)10-15(17)8-12;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-4-16(2,3)15(18)19-14-8-6-11-9-13(17)7-5-12(11)10-14;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-9(2)14(16)17-13-6-4-10-7-12(15)5-3-11(10)8-13;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-4-8(2,3)7(9)13-5-6-14(10,11)12;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h12-16H,6-11H2,1-5H3;2*12-15H,2-11H2,1H3;11-15H,1,5-9H2,2-4H3;5-10,17H,4H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;3-8,15H,1H2,2H3;7-9,11-12H,1,3-5H2,2H3;4-6H2,1-3H3,(H,10,11,12);1,3H2,2H3,(H,10,11,12)/q;2*+1;;;;;;;/p-2.

What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 2747.54 g/mol, XLogP of 23.92, 36 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 157428277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).