2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)

C127H133F13O13S7+4 — CID 158890512

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)
SMILESCC(F)(F)COC(=O)C12CC3CC(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)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H36F6O6S2.4C18H15S.C14H17F5O5S.C14H20F2O2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;4*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;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,34,35,36);4*1-15H;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3/q;4*+1;;
InChIKeyJEEBPZXYVRLGJQ-UHFFFAOYSA-N
MW2338.89 g/mol
LogP33.93
Rot. Bonds28

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) (PubChem CID 158890512) has the molecular formula C127H133F13O13S7+4 and a molecular weight of 2338.89 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)
PubChem CID158890512
Molecular FormulaC127H133F13O13S7+4
Molecular Weight2338.89 g/mol
Exact Mass2336.76
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)
SMILESCC(F)(F)COC(=O)C12CC3CC(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)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H36F6O6S2.4C18H15S.C14H17F5O5S.C14H20F2O2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;4*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;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,34,35,36);4*1-15H;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3/q;4*+1;;
InChIKeyJEEBPZXYVRLGJQ-UHFFFAOYSA-N
XLogP33.93
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.89
LogP ≤ 533.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) (CID 158890512) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) is CC(F)(F)COC(=O)C12CC3CC(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)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)?
The InChIKey is JEEBPZXYVRLGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O6S2.4C18H15S.C14H17F5O5S.C14H20F2O2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;4*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;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h16-20H,1-15H2,(H,34,35,36);4*1-15H;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3/q;4*+1;;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) has a molecular weight of 2338.89 g/mol, XLogP of 33.93, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2,2-difluoropropyl adamantane-1-carboxylate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158890512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).