2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate

C58H81F3O11S2 — CID 158243558

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C16H30O2.C13H20O5S.C10H15F3O4/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h2-15H,1H3;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3/q+1;;;/p-1
InChIKeyGFVROMISBJXSNP-UHFFFAOYSA-M
MW1075.40 g/mol
LogP13.31
Rot. Bonds16

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate

2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate (PubChem CID 158243558) has the molecular formula C58H81F3O11S2 and a molecular weight of 1075.40 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate
PubChem CID158243558
Molecular FormulaC58H81F3O11S2
Molecular Weight1075.40 g/mol
Exact Mass1074.52
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C16H30O2.C13H20O5S.C10H15F3O4/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h2-15H,1H3;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3/q+1;;;/p-1
InChIKeyGFVROMISBJXSNP-UHFFFAOYSA-M
XLogP13.31
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.40
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate (CID 158243558) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate?
The InChIKey is GFVROMISBJXSNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C16H30O2.C13H20O5S.C10H15F3O4/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h2-15H,1H3;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3/q+1;;;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate?
2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate has a molecular weight of 1075.40 g/mol, XLogP of 13.31, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158243558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).