2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

C125H132F7O13S7+ — CID 164999530

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.2C19H17S.2C18H15S.C14H17F5O5S.C13H18F2O5S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q;4*+1;;/p-3
InChIKeyIATBWMVPLYGYSZ-UHFFFAOYSA-K
MW2199.87 g/mol
LogP31.32
Rot. Bonds24

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (PubChem CID 164999530) has the molecular formula C125H132F7O13S7+ and a molecular weight of 2199.87 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
PubChem CID164999530
Molecular FormulaC125H132F7O13S7+
Molecular Weight2199.87 g/mol
Exact Mass2197.76
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.2C19H17S.2C18H15S.C14H17F5O5S.C13H18F2O5S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q;4*+1;;/p-3
InChIKeyIATBWMVPLYGYSZ-UHFFFAOYSA-K
XLogP31.32
TPSA224.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.87
LogP ≤ 531.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) with MolForge

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Related Compounds

4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-propane-1-sulfonate
CID 86639512
Triphenylsulfonium 1,1-difluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-ethane-1-sulfonate
CID 86640941
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
Triphenylsulfonium 2-(2-adamantane-1-yl-acetoxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644257
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
Triphenylsulfonium4-(3-(2-tertiarybutoxy-2-oxoethoxy)adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86678056
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(3-(2,2,2-trifluoroacetoxy)adamantane-1-carbonyloxy)-butane-1-sulfonate
CID 86678061
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 87118509
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (CID 164999530) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?
The InChIKey is IATBWMVPLYGYSZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H36O3S.2C19H17S.2C18H15S.C14H17F5O5S.C13H18F2O5S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q;4*+1;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 2199.87 g/mol, XLogP of 31.32, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 164999530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).