2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)

C94H97F13O17S6 — CID 158622025

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCOCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H21O2S.C15H18F6O5S.C13H13F5O5S.C13H18F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)24(20,21)22)23-10(19)8-4-7-9-5-2-1-3-6-9;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2*1-15H;2-3,6-9H,4-5,10-13H2,1H3;8-10H,1-7H2,(H,23,24,25);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3
InChIKeyHYCSYDBEJXCRNR-UHFFFAOYSA-K
MW1938.17 g/mol
LogP20.86
Rot. Bonds26

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 158622025) has the molecular formula C94H97F13O17S6 and a molecular weight of 1938.17 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID158622025
Molecular FormulaC94H97F13O17S6
Molecular Weight1938.17 g/mol
Exact Mass1936.48
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCOCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H21O2S.C15H18F6O5S.C13H13F5O5S.C13H18F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)24(20,21)22)23-10(19)8-4-7-9-5-2-1-3-6-9;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2*1-15H;2-3,6-9H,4-5,10-13H2,1H3;8-10H,1-7H2,(H,23,24,25);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3
InChIKeyHYCSYDBEJXCRNR-UHFFFAOYSA-K
XLogP20.86
TPSA268.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.17
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxynaphthyl-1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662326
4-(2-Methoxyethoxy)naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662328
4-[2-(2-Methoxyethoxy)ethoxy]naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662329
2-(2-(2-Methoxyethoxy)ethoxy)ethoxyl-naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662331
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-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) (CID 158622025) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) is COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is HYCSYDBEJXCRNR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15S.C17H21O2S.C15H18F6O5S.C13H13F5O5S.C13H18F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)24(20,21)22)23-10(19)8-4-7-9-5-2-1-3-6-9;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2*1-15H;2-3,6-9H,4-5,10-13H2,1H3;8-10H,1-7H2,(H,23,24,25);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1938.17 g/mol, XLogP of 20.86, 26 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 158622025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).