2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

C123H122F13NO17S4 — CID 158070508

IUPAC2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)OCCN1CCOCC1.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)C(=O)[O-])(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.3C18H15S.C14H16F2O5.C14H16F2O4.C14H27NO3.C5H4F6O2.C4H5F3O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,11(18)19)6-21-12(20)13-3-7-1-8(4-13)10(17)9(2-7)5-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-2-3-4-5-6-7-14(16)18-13-10-15-8-11-17-12-9-15;1-3(6,7)5(10,11)4(8,9)2(12)13;1-3(10,2(8)9)4(5,6)7/h1-13H;3*1-15H;7-9H,1-6H2,(H,18,19);4-8,11H,1-3H3,(H,18,19);2-13H2,1H3;1H3,(H,12,13);10H,1H3,(H,8,9)/q4*+1;;;;;/p-4
InChIKeyFLTMUYOSFFMKGV-UHFFFAOYSA-J
MW2261.56 g/mol
LogP23.88
Rot. Bonds32

About 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)

2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (PubChem CID 158070508) has the molecular formula C123H122F13NO17S4 and a molecular weight of 2261.56 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
PubChem CID158070508
Molecular FormulaC123H122F13NO17S4
Molecular Weight2261.56 g/mol
Exact Mass2259.74
IUPAC Name2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)OCCN1CCOCC1.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)C(=O)[O-])(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.3C18H15S.C14H16F2O5.C14H16F2O4.C14H27NO3.C5H4F6O2.C4H5F3O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,11(18)19)6-21-12(20)13-3-7-1-8(4-13)10(17)9(2-7)5-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-2-3-4-5-6-7-14(16)18-13-10-15-8-11-17-12-9-15;1-3(6,7)5(10,11)4(8,9)2(12)13;1-3(10,2(8)9)4(5,6)7/h1-13H;3*1-15H;7-9H,1-6H2,(H,18,19);4-8,11H,1-3H3,(H,18,19);2-13H2,1H3;1H3,(H,12,13);10H,1H3,(H,8,9)/q4*+1;;;;;/p-4
InChIKeyFLTMUYOSFFMKGV-UHFFFAOYSA-J
XLogP23.88
TPSA289.19 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.56
LogP ≤ 523.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The IUPAC name of 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) (CID 158070508) is 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCC(=O)OCCN1CCOCC1.Cc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)C(=O)[O-])(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
The InChIKey is FLTMUYOSFFMKGV-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H13S.3C18H15S.C14H16F2O5.C14H16F2O4.C14H27NO3.C5H4F6O2.C4H5F3O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,11(18)19)6-21-12(20)13-3-7-1-8(4-13)10(17)9(2-7)5-13;1-8(2)11(14(15,16)13(18)19)20-12(17)10-6-4-9(3)5-7-10;1-2-3-4-5-6-7-14(16)18-13-10-15-8-11-17-12-9-15;1-3(6,7)5(10,11)4(8,9)2(12)13;1-3(10,2(8)9)4(5,6)7/h1-13H;3*1-15H;7-9H,1-6H2,(H,18,19);4-8,11H,1-3H3,(H,18,19);2-13H2,1H3;1H3,(H,12,13);10H,1H3,(H,8,9)/q4*+1;;;;;/p-4.
What are the key properties of 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)?
2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) has a molecular weight of 2261.56 g/mol, XLogP of 23.88, 32 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-3-(4-oxoadamantane-1-carbonyl)oxypropanoate;2,2,3,3,4,4-hexafluoropentanoate;2-morpholin-4-ylethyl octanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158070508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).