2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)

C186H192F24NO26S13+3 — CID 162077473

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(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=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])c1c(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/C24H36O3S.2C19H17S.4C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/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;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)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;9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;4*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);16H,1-5H2;(H,14,15,16)/q;6*+1;;;;;/p-3
InChIKeyZBWXBAUXMNKSHZ-UHFFFAOYSA-K
MW3730.39 g/mol
LogP48.10
Rot. Bonds44

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 162077473) has the molecular formula C186H192F24NO26S13+3 and a molecular weight of 3730.39 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
PubChem CID162077473
Molecular FormulaC186H192F24NO26S13+3
Molecular Weight3730.39 g/mol
Exact Mass3726.97
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(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=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])c1c(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/C24H36O3S.2C19H17S.4C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/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;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)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;9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;4*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);16H,1-5H2;(H,14,15,16)/q;6*+1;;;;;/p-3
InChIKeyZBWXBAUXMNKSHZ-UHFFFAOYSA-K
XLogP48.10
TPSA435.31 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003730.39
LogP ≤ 548.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) (CID 162077473) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(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=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])c1c(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-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is ZBWXBAUXMNKSHZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H36O3S.2C19H17S.4C18H15S.C14H17F5O5S.2C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/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;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)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;9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;4*1-15H;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);16H,1-5H2;(H,14,15,16)/q;6*+1;;;;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 3730.39 g/mol, XLogP of 48.10, 44 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 162077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).