2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C113H169F3O23S2 — CID 159438267

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OCC1(C)C.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCC(C)(C)C1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29O3S.C20H32O2.C16H26O3.C15H28O2.C14H19F3O5S.C12H20O4.C10H16O4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-7-14(5,6)12(16)17-15(8-2)10-9-13(3,4)11-15;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-6-11(2,3)10(14)16-8-9(13)15-7-12(8,4)5;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h5-18H,4,19-20H2,1-3H3;12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-11H2,1-6H3;8-11H,1-7H2,(H,19,20,21);8H,6-7H2,1-5H3;7H,4-6H2,1-3H3/q+1;;;;;;/p-1
InChIKeyLRVSKPHAQYMDSJ-UHFFFAOYSA-M
MW2016.70 g/mol
LogP23.75
Rot. Bonds30

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 159438267) has the molecular formula C113H169F3O23S2 and a molecular weight of 2016.70 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID159438267
Molecular FormulaC113H169F3O23S2
Molecular Weight2016.70 g/mol
Exact Mass2015.14
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OCC1(C)C.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCC(C)(C)C1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29O3S.C20H32O2.C16H26O3.C15H28O2.C14H19F3O5S.C12H20O4.C10H16O4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-7-14(5,6)12(16)17-15(8-2)10-9-13(3,4)11-15;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-6-11(2,3)10(14)16-8-9(13)15-7-12(8,4)5;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h5-18H,4,19-20H2,1-3H3;12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-11H2,1-6H3;8-11H,1-7H2,(H,19,20,21);8H,6-7H2,1-5H3;7H,4-6H2,1-3H3/q+1;;;;;;/p-1
InChIKeyLRVSKPHAQYMDSJ-UHFFFAOYSA-M
XLogP23.75
TPSA323.36 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002016.70
LogP ≤ 523.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 159438267) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OCC1(C)C.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC1(OC(=O)C(C)(C)CC)CCC(C)(C)C1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is LRVSKPHAQYMDSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C20H32O2.C16H26O3.C15H28O2.C14H19F3O5S.C12H20O4.C10H16O4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-7-14(5,6)12(16)17-15(8-2)10-9-13(3,4)11-15;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-6-11(2,3)10(14)16-8-9(13)15-7-12(8,4)5;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h5-18H,4,19-20H2,1-3H3;12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-11H2,1-6H3;8-11H,1-7H2,(H,19,20,21);8H,6-7H2,1-5H3;7H,4-6H2,1-3H3/q+1;;;;;;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2016.70 g/mol, XLogP of 23.75, 30 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-ethyl-3,3-dimethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).