2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium

C79H98F6O13S6 — CID 158251963

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CS(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29OS.C18H23OS.C18H15S.C13H18F2O5S.C9H12F4O3S.CH4O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-5(2,3)4/h10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H3,(H,2,3,4)/q3*+1;;;/p-3
InChIKeyIWHCGXXMLMYOSC-UHFFFAOYSA-K
MW1562.03 g/mol
LogP17.92
Rot. Bonds19

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium (PubChem CID 158251963) has the molecular formula C79H98F6O13S6 and a molecular weight of 1562.03 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium
PubChem CID158251963
Molecular FormulaC79H98F6O13S6
Molecular Weight1562.03 g/mol
Exact Mass1560.52
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CS(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29OS.C18H23OS.C18H15S.C13H18F2O5S.C9H12F4O3S.CH4O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-5(2,3)4/h10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H3,(H,2,3,4)/q3*+1;;;/p-3
InChIKeyIWHCGXXMLMYOSC-UHFFFAOYSA-K
XLogP17.92
TPSA224.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.03
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium with MolForge

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Related Compounds

[4-[3-[4-[8-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769571
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium (CID 158251963) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CS(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium?
The InChIKey is IWHCGXXMLMYOSC-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H29OS.C18H23OS.C18H15S.C13H18F2O5S.C9H12F4O3S.CH4O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-5(2,3)4/h10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H3,(H,2,3,4)/q3*+1;;;/p-3.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium has a molecular weight of 1562.03 g/mol, XLogP of 17.92, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158251963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).