3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C140H118F10O16S5 — CID 159980557

IUPAC3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1c([O-])c(F)c(F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H17S.2C18H14FS.C18H13S.C18H15S.C13H18F2O3.C11H16F2O4.C8H8O3.C7H2F4O3.C7H6O3/c1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-2-1(7(13)14)6(12)5(11)4(10)3(2)9;8-6-4-2-1-3-5(6)7(9)10/h1-17H;2*1-14H;1-13H;1-15H;7-10,16H,1-6H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);12H,(H,13,14);1-4,8H,(H,9,10)/q5*+1;;;;;/p-5
InChIKeyOFSDGCOWUUISHK-UHFFFAOYSA-I
MW2406.78 g/mol
LogP30.51
Rot. Bonds24

About 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 159980557) has the molecular formula C140H118F10O16S5 and a molecular weight of 2406.78 g/mol. Its IUPAC name is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID159980557
Molecular FormulaC140H118F10O16S5
Molecular Weight2406.78 g/mol
Exact Mass2404.69
IUPAC Name3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1c([O-])c(F)c(F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H17S.2C18H14FS.C18H13S.C18H15S.C13H18F2O3.C11H16F2O4.C8H8O3.C7H2F4O3.C7H6O3/c1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-2-1(7(13)14)6(12)5(11)4(10)3(2)9;8-6-4-2-1-3-5(6)7(9)10/h1-17H;2*1-14H;1-13H;1-15H;7-10,16H,1-6H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);12H,(H,13,14);1-4,8H,(H,9,10)/q5*+1;;;;;/p-5
InChIKeyOFSDGCOWUUISHK-UHFFFAOYSA-I
XLogP30.51
TPSA307.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002406.78
LogP ≤ 530.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 159980557) is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC1(OC(=O)CCC(F)(F)C(=O)[O-])CCCC1.Cc1ccc(C(=O)O)c([O-])c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1c([O-])c(F)c(F)c(F)c1F.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is OFSDGCOWUUISHK-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H17S.2C18H14FS.C18H13S.C18H15S.C13H18F2O3.C11H16F2O4.C8H8O3.C7H2F4O3.C7H6O3/c1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;1-10(5-2-3-6-10)17-8(14)4-7-11(12,13)9(15)16;1-5-2-3-6(8(10)11)7(9)4-5;8-2-1(7(13)14)6(12)5(11)4(10)3(2)9;8-6-4-2-1-3-5(6)7(9)10/h1-17H;2*1-14H;1-13H;1-15H;7-10,16H,1-6H2,(H,17,18);2-7H2,1H3,(H,15,16);2-4,9H,1H3,(H,10,11);12H,(H,13,14);1-4,8H,(H,9,10)/q5*+1;;;;;/p-5.
What are the key properties of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2406.78 g/mol, XLogP of 30.51, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxy-5-methylphenolate;2-carboxyphenolate;2-carboxy-3,4,5,6-tetrafluorophenolate;2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate;bis((4-fluorophenyl)-diphenylsulfanium);naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 159980557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).