2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C103H118F11NO13S4 — CID 161285467

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(F)(F)CC(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC1(F)C[N-]CC(F)(F)C1(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H13S.C18H15S.C16H30O2.C13H20O5S.C10H15F3O4.C5H4F6N.C4H6F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(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;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;6-3(7)1-12-2-4(8,9)5(3,10)11;1-4(5,6)2-3(7)8/h2-15H,1H3;1-13H;1-15H;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3;1-2H2;2H2,1H3,(H,7,8)/q3*+1;;;;-1;/p-2
InChIKeyVFQSFRWKFYEPTA-UHFFFAOYSA-L
MW1915.32 g/mol
LogP25.89
Rot. Bonds22

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 161285467) has the molecular formula C103H118F11NO13S4 and a molecular weight of 1915.32 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID161285467
Molecular FormulaC103H118F11NO13S4
Molecular Weight1915.32 g/mol
Exact Mass1913.73
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(F)(F)CC(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC1(F)C[N-]CC(F)(F)C1(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H13S.C18H15S.C16H30O2.C13H20O5S.C10H15F3O4.C5H4F6N.C4H6F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(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;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;6-3(7)1-12-2-4(8,9)5(3,10)11;1-4(5,6)2-3(7)8/h2-15H,1H3;1-13H;1-15H;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3;1-2H2;2H2,1H3,(H,7,8)/q3*+1;;;;-1;/p-2
InChIKeyVFQSFRWKFYEPTA-UHFFFAOYSA-L
XLogP25.89
TPSA216.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.32
LogP ≤ 525.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'Perfluorinated_chain', '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;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 161285467) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC(F)(F)CC(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FC1(F)C[N-]CC(F)(F)C1(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is VFQSFRWKFYEPTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17S.C18H13S.C18H15S.C16H30O2.C13H20O5S.C10H15F3O4.C5H4F6N.C4H6F2O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(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;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;6-3(7)1-12-2-4(8,9)5(3,10)11;1-4(5,6)2-3(7)8/h2-15H,1H3;1-13H;1-15H;5-13H2,1-4H3;9-11H,1-8H2,(H,15,16,17);4-6H2,1-3H3;1-2H2;2H2,1H3,(H,7,8)/q3*+1;;;;-1;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 1915.32 g/mol, XLogP of 25.89, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3,3-difluorobutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;3,3,4,4,5,5-hexafluoropiperidin-1-ide;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 161285467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).