tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

C81H101F6O11S3+3 — CID 159626320

IUPACtris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.3C14H20F2O3.C11H15S.C10H13OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-13H;3*9-10,18H,2-8H2,1H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2/q+1;;;;2*+1
InChIKeyMONPQEUPXDYCHB-UHFFFAOYSA-N
MW1460.88 g/mol
LogP16.98
Rot. Bonds12

About tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (PubChem CID 159626320) has the molecular formula C81H101F6O11S3+3 and a molecular weight of 1460.88 g/mol. Its IUPAC name is tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.

Molecular Properties

Compound Nametris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
PubChem CID159626320
Molecular FormulaC81H101F6O11S3+3
Molecular Weight1460.88 g/mol
Exact Mass1459.64
IUPAC Nametris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.3C14H20F2O3.C11H15S.C10H13OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-13H;3*9-10,18H,2-8H2,1H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2/q+1;;;;2*+1
InChIKeyMONPQEUPXDYCHB-UHFFFAOYSA-N
XLogP16.98
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.88
LogP ≤ 516.98
H-Bond Donors ≤ 53
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'}

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Related Compounds

1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
[5,5-Bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157245716
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 157251321
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040
Butan-2-ylbenzene;4-butan-2-ylphenol;1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157558946
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;10-phenylphenoxathiin-10-ium
CID 157599370
2-(Cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 157605605
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;pentakis(10-phenylphenoxathiin-10-ium);1,1,2,2-tetrafluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate;1,1,2,2-tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonate
CID 157728753
[3-(2,2-Difluoropropanoyloxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropanoyloxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[2-hydroxy-3-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 157916322
Bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);(4-oxo-1-adamantyl) 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157917100

Frequently Asked Questions

What is the IUPAC name of tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The IUPAC name of tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (CID 159626320) is tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.
What is the SMILES notation for tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The canonical SMILES for tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The InChIKey is MONPQEUPXDYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.3C14H20F2O3.C11H15S.C10H13OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-13H;3*9-10,18H,2-8H2,1H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2/q+1;;;;2*+1.
What are the key properties of tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium has a molecular weight of 1460.88 g/mol, XLogP of 16.98, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is sourced from PubChem (CID 159626320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).