2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium

C133H168F5IO22S7 — CID 161004086

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.O=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33FO4S2.C21H32O7S.C20H26I.C19H17OS.C17H21O2S.C15H21F3O5S.C13H21FO3S/c1-27(2,3)20-7-13-23(14-8-20)34(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)33-19-26(29)35(30,31)32;22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-18,26H,19H2,1-6H3;13-19H,1-12H2,(H,24,25,26);7-14H,1-6H3;2-15H,1H3;2-3,6-9H,4-5,10-13H2,1H3;9-11H,2-8H2,1H3,(H,20,21,22);9-12H,1-8H2,(H,15,16,17)/q;;3*+1;;/p-3
InChIKeyTWGVHROWFJFAKG-UHFFFAOYSA-K
MW2565.15 g/mol
LogP25.79
Rot. Bonds31

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium (PubChem CID 161004086) has the molecular formula C133H168F5IO22S7 and a molecular weight of 2565.15 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium
PubChem CID161004086
Molecular FormulaC133H168F5IO22S7
Molecular Weight2565.15 g/mol
Exact Mass2562.90
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.O=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33FO4S2.C21H32O7S.C20H26I.C19H17OS.C17H21O2S.C15H21F3O5S.C13H21FO3S/c1-27(2,3)20-7-13-23(14-8-20)34(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)33-19-26(29)35(30,31)32;22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-18,26H,19H2,1-6H3;13-19H,1-12H2,(H,24,25,26);7-14H,1-6H3;2-15H,1H3;2-3,6-9H,4-5,10-13H2,1H3;9-11H,2-8H2,1H3,(H,20,21,22);9-12H,1-8H2,(H,15,16,17)/q;;3*+1;;/p-3
InChIKeyTWGVHROWFJFAKG-UHFFFAOYSA-K
XLogP25.79
TPSA344.62 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002565.15
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium (CID 161004086) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OCC(F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC1CCCCC1)C1C2CC(C1C(=O)OC1CCCCC1)C(S(=O)(=O)[O-])C2.O=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium?
The InChIKey is TWGVHROWFJFAKG-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H33FO4S2.C21H32O7S.C20H26I.C19H17OS.C17H21O2S.C15H21F3O5S.C13H21FO3S/c1-27(2,3)20-7-13-23(14-8-20)34(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)33-19-26(29)35(30,31)32;22-20(27-14-7-3-1-4-8-14)18-13-11-16(17(12-13)29(24,25)26)19(18)21(23)28-15-9-5-2-6-10-15;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-13(15(16,17)18,8-24(20,21)22)23-12(19)14-5-9-2-10(6-14)4-11(3-9)7-14;14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-18,26H,19H2,1-6H3;13-19H,1-12H2,(H,24,25,26);7-14H,1-6H3;2-15H,1H3;2-3,6-9H,4-5,10-13H2,1H3;9-11H,2-8H2,1H3,(H,20,21,22);9-12H,1-8H2,(H,15,16,17)/q;;3*+1;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium has a molecular weight of 2565.15 g/mol, XLogP of 25.79, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 161004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).