1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

C92H94F15INO9S5+3 — CID 163575178

IUPAC1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCS(=O)(=O)CC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H12F3S.C18H15S.C14H10F4O3S.C14H20F2O2.C8H11F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-6(9,10)7(11,12)8(13,14)21(18,19)15-2-4-20(16,17)5-3-15/h7-14H,1-6H3;1-12H;1-15H;3-6H,1-2H3;9-11H,2-8H2,1H3;2-5H2,1H3/q3*+1;;;
InChIKeyGCVIORHVZHSDOD-UHFFFAOYSA-N
MW1929.97 g/mol
LogP20.61
Rot. Bonds18

About 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium

1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (PubChem CID 163575178) has the molecular formula C92H94F15INO9S5+3 and a molecular weight of 1929.97 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
PubChem CID163575178
Molecular FormulaC92H94F15INO9S5+3
Molecular Weight1929.97 g/mol
Exact Mass1928.43
IUPAC Name1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCS(=O)(=O)CC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H12F3S.C18H15S.C14H10F4O3S.C14H20F2O2.C8H11F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-6(9,10)7(11,12)8(13,14)21(18,19)15-2-4-20(16,17)5-3-15/h7-14H,1-6H3;1-12H;1-15H;3-6H,1-2H3;9-11H,2-8H2,1H3;2-5H2,1H3/q3*+1;;;
InChIKeyGCVIORHVZHSDOD-UHFFFAOYSA-N
XLogP20.61
TPSA141.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001929.97
LogP ≤ 520.61
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'}

Analyze 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4,4,5,5,6,6-hexafluoro-1lambda6-thia-2-azanidacyclohexane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;bis(triphenylsulfanium);tris(4-methoxyphenyl)sulfanium
CID 157149242
1-Adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 158459183
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-acetyloxy-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;(1-ethoxy-3-methyl-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;(1-ethoxy-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium
CID 158733147
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;1,2,4,5-tetrafluoro-3-methyl-6-(2,4,6-tricyclohexylphenoxy)benzene
CID 160347177
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
CID 160740508
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
1-Adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;bis(tris(4-fluorophenyl)sulfanium)
CID 167671141

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium (CID 163575178) is 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCS(=O)(=O)CC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
The InChIKey is GCVIORHVZHSDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C18H12F3S.C18H15S.C14H10F4O3S.C14H20F2O2.C8H11F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-6(9,10)7(11,12)8(13,14)21(18,19)15-2-4-20(16,17)5-3-15/h7-14H,1-6H3;1-12H;1-15H;3-6H,1-2H3;9-11H,2-8H2,1H3;2-5H2,1H3/q3*+1;;;.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium?
1-adamantyl 3,3-difluorobutanoate;bis(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium has a molecular weight of 1929.97 g/mol, XLogP of 20.61, 18 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(4-tert-butylphenyl)iodanium;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,4-thiazinane 1,1-dioxide;1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;triphenylsulfanium;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 163575178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).