2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid

C146H171F9O21S9+4 — CID 158249127

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCC3)c2c1
InChIInChI=1S/C24H36O3S.C22H23OS.C20H17OS2.C20H25OS.C20H17S.C14H17F5O5S.2C13H18F2O5S/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;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23;1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;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;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);4-17H,1-3H3;1-12,21H,13-14H2;4-5,10-13,16H,1-3,6-9,14-15H2;3-14H,2H2,1H3;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19)/q;4*+1;;;
InChIKeyGGMMTRQHUZBEQH-UHFFFAOYSA-N
MW2721.54 g/mol
LogP37.04
Rot. Bonds28

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid (PubChem CID 158249127) has the molecular formula C146H171F9O21S9+4 and a molecular weight of 2721.54 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid
PubChem CID158249127
Molecular FormulaC146H171F9O21S9+4
Molecular Weight2721.54 g/mol
Exact Mass2718.96
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCC3)c2c1
InChIInChI=1S/C24H36O3S.C22H23OS.C20H17OS2.C20H25OS.C20H17S.C14H17F5O5S.2C13H18F2O5S/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;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23;1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;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;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);4-17H,1-3H3;1-12,21H,13-14H2;4-5,10-13,16H,1-3,6-9,14-15H2;3-14H,2H2,1H3;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19)/q;4*+1;;;
InChIKeyGGMMTRQHUZBEQH-UHFFFAOYSA-N
XLogP37.04
TPSA335.07 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002721.54
LogP ≤ 537.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid (CID 158249127) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCC3)c2c1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid?
The InChIKey is GGMMTRQHUZBEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S.C22H23OS.C20H17OS2.C20H25OS.C20H17S.C14H17F5O5S.2C13H18F2O5S/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;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23;1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;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;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h16-20H,1-15H2,(H,25,26,27);4-17H,1-3H3;1-12,21H,13-14H2;4-5,10-13,16H,1-3,6-9,14-15H2;3-14H,2H2,1H3;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19)/q;4*+1;;;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid has a molecular weight of 2721.54 g/mol, XLogP of 37.04, 28 rotatable bonds, 5 hydrogen bond donors, and 18 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;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;5-(4-ethylphenyl)dibenzothiophen-5-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2-(4-thianthren-5-ium-5-ylphenyl)ethanol;2,4,6-tricyclohexylbenzenesulfonic acid is sourced from PubChem (CID 158249127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).