2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium

C115H104F15O15S8+ — CID 158521261

IUPAC2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium
SMILESCC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/2C19H15S.C18H13S2.C18H15S.C16H17F5O5S.C15H19F5O5S.C10H13F5O5S/c2*1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-12-3-8-2-9(4-12)6-13(5-8,7-12)11(21)25-10(14(16,17)18)15(19,20)26(22,23)24;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-13H,14H2;1-13H;1-15H;1-2,6-12,14H,3-5H2,(H,23,24,25);8-10H,2-7H2,1H3,(H,22,23,24);6,8H,1-5H2,(H,17,18,19)/q4*+1;;;/p-3
InChIKeyHMFYKJYTOXYHQA-UHFFFAOYSA-K
MW2267.59 g/mol
LogP27.48
Rot. Bonds18

About 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium

2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium (PubChem CID 158521261) has the molecular formula C115H104F15O15S8+ and a molecular weight of 2267.59 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium
PubChem CID158521261
Molecular FormulaC115H104F15O15S8+
Molecular Weight2267.59 g/mol
Exact Mass2265.49
IUPAC Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium
SMILESCC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/2C19H15S.C18H13S2.C18H15S.C16H17F5O5S.C15H19F5O5S.C10H13F5O5S/c2*1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-12-3-8-2-9(4-12)6-13(5-8,7-12)11(21)25-10(14(16,17)18)15(19,20)26(22,23)24;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-13H,14H2;1-13H;1-15H;1-2,6-12,14H,3-5H2,(H,23,24,25);8-10H,2-7H2,1H3,(H,22,23,24);6,8H,1-5H2,(H,17,18,19)/q4*+1;;;/p-3
InChIKeyHMFYKJYTOXYHQA-UHFFFAOYSA-K
XLogP27.48
TPSA250.50 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002267.59
LogP ≤ 527.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium (CID 158521261) is 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium is CC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium?
The InChIKey is HMFYKJYTOXYHQA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H15S.C18H13S2.C18H15S.C16H17F5O5S.C15H19F5O5S.C10H13F5O5S/c2*1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-12-3-8-2-9(4-12)6-13(5-8,7-12)11(21)25-10(14(16,17)18)15(19,20)26(22,23)24;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h2*1-13H,14H2;1-13H;1-15H;1-2,6-12,14H,3-5H2,(H,23,24,25);8-10H,2-7H2,1H3,(H,22,23,24);6,8H,1-5H2,(H,17,18,19)/q4*+1;;;/p-3.
What are the key properties of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium?
2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium has a molecular weight of 2267.59 g/mol, XLogP of 27.48, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium is sourced from PubChem (CID 158521261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).