adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)

C141H147F11O25S8 — CID 158942750

IUPACadamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(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(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H37O3S.C19H17S.2C18H15S.C15H20F2O7S.C13H13F5O5S.C13H18F2O5S.C12H16F2O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;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;13-12(14,20(16,17)18)19-10(15)11-4-7-1-8(5-11)3-9(2-7)6-11/h4-15,24-27H,16-21H2,1-3H3;2-15H,1H3;2*1-15H;9-11H,1-8H2,(H,20,21,22);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyJKLLDAYHYSIKAM-UHFFFAOYSA-J
MW2707.22 g/mol
LogP29.96
Rot. Bonds36

About adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)

adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 158942750) has the molecular formula C141H147F11O25S8 and a molecular weight of 2707.22 g/mol. Its IUPAC name is adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Nameadamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID158942750
Molecular FormulaC141H147F11O25S8
Molecular Weight2707.22 g/mol
Exact Mass2704.78
IUPAC Nameadamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(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(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H37O3S.C19H17S.2C18H15S.C15H20F2O7S.C13H13F5O5S.C13H18F2O5S.C12H16F2O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;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;13-12(14,20(16,17)18)19-10(15)11-4-7-1-8(5-11)3-9(2-7)6-11/h4-15,24-27H,16-21H2,1-3H3;2-15H,1H3;2*1-15H;9-11H,1-8H2,(H,20,21,22);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyJKLLDAYHYSIKAM-UHFFFAOYSA-J
XLogP29.96
TPSA395.83 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002707.22
LogP ≤ 529.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) with MolForge

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
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-(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
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
2-[2-[4-Bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622343
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,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]pentanoate
CID 140636022
[4-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,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]pentanoate
CID 140636025
[3,3,4,4-Tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
CID 140723041
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
2-[2-[4-Bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
CID 155623597

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) (CID 158942750) is adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCc1ccccc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(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(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is JKLLDAYHYSIKAM-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H37O3S.C19H17S.2C18H15S.C15H20F2O7S.C13H13F5O5S.C13H18F2O5S.C12H16F2O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;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;13-12(14,20(16,17)18)19-10(15)11-4-7-1-8(5-11)3-9(2-7)6-11/h4-15,24-27H,16-21H2,1-3H3;2-15H,1H3;2*1-15H;9-11H,1-8H2,(H,20,21,22);1-3,5-6,11H,4,7-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4.
What are the key properties of adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)?
adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 2707.22 g/mol, XLogP of 29.96, 36 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carbonyloxy(difluoro)methanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-phenylbutanoyloxy)propane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 158942750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).