2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)

C142H209F2O35S6+ — CID 159117807

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)
SMILESCC1(OC(=O)C[S+]2CCCCC2)C2CC3CC(C2)CC1C3.CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(C(C)C)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)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C26H29O2S.2C19H32O2.C18H29O2S.2C15H22O7S.C12H16O3.C10H14O5S.C8H14F2O5S/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;2*1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(20-17(19)12-21-5-3-2-4-6-21)15-8-13-7-14(10-15)11-16(18)9-13;2*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;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8(11)14-9-5-3-6-7(4-5)16(12,13)15-10(6)9;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-18H,6H2,1-5H3;2*12-16H,6-11H2,1-5H3;13-16H,2-12H2,1H3;2*8-10,12-13H,4-7H2,1-3H3;5-8,13H,4H2,1-3H3;5-7,9-10H,2-4H2,1H3;4-5H2,1-3H3,(H,12,13,14)/q+1;;;+1;;;;;/p-1
InChIKeyKFHNGFOPROGIHZ-UHFFFAOYSA-M
MW2706.60 g/mol
LogP26.23
Rot. Bonds37

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)

2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) (PubChem CID 159117807) has the molecular formula C142H209F2O35S6+ and a molecular weight of 2706.60 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate).

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)
PubChem CID159117807
Molecular FormulaC142H209F2O35S6+
Molecular Weight2706.60 g/mol
Exact Mass2704.29
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)
SMILESCC1(OC(=O)C[S+]2CCCCC2)C2CC3CC(C2)CC1C3.CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(C(C)C)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)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C26H29O2S.2C19H32O2.C18H29O2S.2C15H22O7S.C12H16O3.C10H14O5S.C8H14F2O5S/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;2*1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(20-17(19)12-21-5-3-2-4-6-21)15-8-13-7-14(10-15)11-16(18)9-13;2*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;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8(11)14-9-5-3-6-7(4-5)16(12,13)15-10(6)9;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-18H,6H2,1-5H3;2*12-16H,6-11H2,1-5H3;13-16H,2-12H2,1H3;2*8-10,12-13H,4-7H2,1-3H3;5-8,13H,4H2,1-3H3;5-7,9-10H,2-4H2,1H3;4-5H2,1-3H3,(H,12,13,14)/q+1;;;+1;;;;;/p-1
InChIKeyKFHNGFOPROGIHZ-UHFFFAOYSA-M
XLogP26.23
TPSA496.84 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002706.60
LogP ≤ 526.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) (CID 159117807) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate).
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) is CC1(OC(=O)C[S+]2CCCCC2)C2CC3CC(C2)CC1C3.CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(C(C)C)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)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)?
The InChIKey is KFHNGFOPROGIHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O2S.2C19H32O2.C18H29O2S.2C15H22O7S.C12H16O3.C10H14O5S.C8H14F2O5S/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;2*1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(20-17(19)12-21-5-3-2-4-6-21)15-8-13-7-14(10-15)11-16(18)9-13;2*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;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8(11)14-9-5-3-6-7(4-5)16(12,13)15-10(6)9;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-18H,6H2,1-5H3;2*12-16H,6-11H2,1-5H3;13-16H,2-12H2,1H3;2*8-10,12-13H,4-7H2,1-3H3;5-8,13H,4H2,1-3H3;5-7,9-10H,2-4H2,1H3;4-5H2,1-3H3,(H,12,13,14)/q+1;;;+1;;;;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate)?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) has a molecular weight of 2706.60 g/mol, XLogP of 26.23, 37 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) propanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-(thian-1-ium-1-yl)acetate;bis((2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 159117807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).