2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium

C58H80F5O8S+ — CID 157086636

IUPAC2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H30O2.C14H20F2O2.C10H15F3O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h1-15H;5-13H2,1-4H3;9-11H,2-8H2,1H3;4-6H2,1-3H3/q+1;;;
InChIKeyAEDXVJCNOCTMAF-UHFFFAOYSA-N
MW1032.33 g/mol
LogP15.11
Rot. Bonds15

About 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium

2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157086636) has the molecular formula C58H80F5O8S+ and a molecular weight of 1032.33 g/mol. Its IUPAC name is 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157086636
Molecular FormulaC58H80F5O8S+
Molecular Weight1032.33 g/mol
Exact Mass1031.55
IUPAC Name2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H30O2.C14H20F2O2.C10H15F3O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h1-15H;5-13H2,1-4H3;9-11H,2-8H2,1H3;4-6H2,1-3H3/q+1;;;
InChIKeyAEDXVJCNOCTMAF-UHFFFAOYSA-N
XLogP15.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.33
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium (CID 157086636) is 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium is CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AEDXVJCNOCTMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H30O2.C14H20F2O2.C10H15F3O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13/h1-15H;5-13H2,1-4H3;9-11H,2-8H2,1H3;4-6H2,1-3H3/q+1;;;.
What are the key properties of 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium?
2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1032.33 g/mol, XLogP of 15.11, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl adamantane-1-carboxylate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157086636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).