1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium

C106H115F16I2O9S2+3 — CID 163554497

IUPAC1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.Fc1ccc([I+]c2ccc(F)cc2)cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38F4O.C21H21O3S.C16H20F6O3S.C14H20F2O2.2C12H8F2I/c1-19-26(32)28(34)31(29(35)27(19)33)36-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-9(2)11-7-6-8-12(10(3)4)13(11)25-26(23,24)16(21,22)15(19,20)14(5,17)18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;2*13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;6-10H,1-5H3;9-11H,2-8H2,1H3;2*1-8H/q;+1;;;2*+1
InChIKeyFLWCUNGWZSJIMM-UHFFFAOYSA-N
MW2154.99 g/mol
LogP24.55
Rot. Bonds25

About 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium

1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium (PubChem CID 163554497) has the molecular formula C106H115F16I2O9S2+3 and a molecular weight of 2154.99 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium
PubChem CID163554497
Molecular FormulaC106H115F16I2O9S2+3
Molecular Weight2154.99 g/mol
Exact Mass2153.58
IUPAC Name1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.Fc1ccc([I+]c2ccc(F)cc2)cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38F4O.C21H21O3S.C16H20F6O3S.C14H20F2O2.2C12H8F2I/c1-19-26(32)28(34)31(29(35)27(19)33)36-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-9(2)11-7-6-8-12(10(3)4)13(11)25-26(23,24)16(21,22)15(19,20)14(5,17)18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;2*13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;6-10H,1-5H3;9-11H,2-8H2,1H3;2*1-8H/q;+1;;;2*+1
InChIKeyFLWCUNGWZSJIMM-UHFFFAOYSA-N
XLogP24.55
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002154.99
LogP ≤ 524.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium with MolForge

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Related Compounds

1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1,2,4,5-Tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
CID 58185845
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
1-[4-[4-[1-[4-(4-Ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethyl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 59399905
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 59533676
1,2,4,5-Tetrafluoro-3-(4-methylphenoxy)-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenoxy]phenyl]sulfonylbenzene
CID 88292904
1-[4-[2-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene
CID 88979766
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-[4-[(Z)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenyl]pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 89023071
1,2,4,5-Tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene
CID 89207382
1-[4-[3-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2,3-dimethylpentan-2-yl]oxyphenyl]-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 89574404
1-[4-[2-[4-[4-[4-[4-[2-[4-(3,5-Dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3,5-dimethylbenzene
CID 118474110

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium (CID 163554497) is 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.Fc1ccc([I+]c2ccc(F)cc2)cc1.Fc1ccc([I+]c2ccc(F)cc2)cc1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium?
The InChIKey is FLWCUNGWZSJIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O.C21H21O3S.C16H20F6O3S.C14H20F2O2.2C12H8F2I/c1-19-26(32)28(34)31(29(35)27(19)33)36-30-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(30)22-15-9-4-10-16-22;1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;1-9(2)11-7-6-8-12(10(3)4)13(11)25-26(23,24)16(21,22)15(19,20)14(5,17)18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;2*13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;6-10H,1-5H3;9-11H,2-8H2,1H3;2*1-8H/q;+1;;;2*+1.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium?
1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium has a molecular weight of 2154.99 g/mol, XLogP of 24.55, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,3-difluorobutanoate;bis(bis(4-fluorophenyl)iodanium);[2,6-di(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene;tris(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 163554497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).