[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C118H169F3O28S4 — CID 157157203

IUPAC[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C31H33O2S.C19H32O2.C18H30O2.C16H26O3.C15H22O7S.C10H15F3O4.C9H12O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;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;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8/h3-14,23-25H,15-20H2,1-2H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;10-13,18H,4-9H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;4-6H2,1-3H3;4-6,8-9H,1-3H2,(H,11,12,13)/q+1;;;;;;/p-1
InChIKeyALYIHGCSBAEKJV-UHFFFAOYSA-M
MW2220.88 g/mol
LogP21.48
Rot. Bonds29

About [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 157157203) has the molecular formula C118H169F3O28S4 and a molecular weight of 2220.88 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID157157203
Molecular FormulaC118H169F3O28S4
Molecular Weight2220.88 g/mol
Exact Mass2219.06
IUPAC Name[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C31H33O2S.C19H32O2.C18H30O2.C16H26O3.C15H22O7S.C10H15F3O4.C9H12O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;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;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8/h3-14,23-25H,15-20H2,1-2H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;10-13,18H,4-9H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;4-6H2,1-3H3;4-6,8-9H,1-3H2,(H,11,12,13)/q+1;;;;;;/p-1
InChIKeyALYIHGCSBAEKJV-UHFFFAOYSA-M
XLogP21.48
TPSA400.87 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.88
LogP ≤ 521.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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 [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 157157203) is [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is ALYIHGCSBAEKJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33O2S.C19H32O2.C18H30O2.C16H26O3.C15H22O7S.C10H15F3O4.C9H12O8S2/c1-21-13-28(34(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)29(21)33-30(32)31-18-23-15-24(19-31)17-25(16-23)20-31;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;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;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8/h3-14,23-25H,15-20H2,1-2H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;10-13,18H,4-9H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;4-6H2,1-3H3;4-6,8-9H,1-3H2,(H,11,12,13)/q+1;;;;;;/p-1.
What are the key properties of [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2220.88 g/mol, XLogP of 21.48, 29 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157157203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).