bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

C136H143F11O26S8 — CID 161066064

IUPACbis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCCCC1CC.C=C(C)C(=O)Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H23O2S.C22H19O2S.C18H14FS.C18H13S.2C14H19F3O5S.C12H20O2.2C7H10F2O5S/c1-17(2)24(25)26-20-9-15-23(16-10-20)27(21-11-5-18(3)6-12-21)22-13-7-19(4)8-14-22;1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-4-10-7-5-6-8-11(10)14-12(13)9(2)3;2*1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h5-16H,1H2,2-4H3;3-16H,1H2,2H3;1-14H;1-13H;2*8-11H,1-7H2,(H,19,20,21);10-11H,2,4-8H2,1,3H3;2*5H,1H2,2-3H3,(H,11,12,13)/q4*+1;;;;;/p-4
InChIKeyUEAPHFHFIZGWES-UHFFFAOYSA-J
MW2659.13 g/mol
LogP30.58
Rot. Bonds33

About bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (PubChem CID 161066064) has the molecular formula C136H143F11O26S8 and a molecular weight of 2659.13 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
PubChem CID161066064
Molecular FormulaC136H143F11O26S8
Molecular Weight2659.13 g/mol
Exact Mass2656.75
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCCCC1CC.C=C(C)C(=O)Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H23O2S.C22H19O2S.C18H14FS.C18H13S.2C14H19F3O5S.C12H20O2.2C7H10F2O5S/c1-17(2)24(25)26-20-9-15-23(16-10-20)27(21-11-5-18(3)6-12-21)22-13-7-19(4)8-14-22;1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-4-10-7-5-6-8-11(10)14-12(13)9(2)3;2*1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h5-16H,1H2,2-4H3;3-16H,1H2,2H3;1-14H;1-13H;2*8-11H,1-7H2,(H,19,20,21);10-11H,2,4-8H2,1,3H3;2*5H,1H2,2-3H3,(H,11,12,13)/q4*+1;;;;;/p-4
InChIKeyUEAPHFHFIZGWES-UHFFFAOYSA-J
XLogP30.58
TPSA412.90 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002659.13
LogP ≤ 530.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium 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
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;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
CID 157081285
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157167081
Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,4-xylene
CID 157176537

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (CID 161066064) is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is C=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCCCC1CC.C=C(C)C(=O)Oc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The InChIKey is UEAPHFHFIZGWES-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H23O2S.C22H19O2S.C18H14FS.C18H13S.2C14H19F3O5S.C12H20O2.2C7H10F2O5S/c1-17(2)24(25)26-20-9-15-23(16-10-20)27(21-11-5-18(3)6-12-21)22-13-7-19(4)8-14-22;1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-4-10-7-5-6-8-11(10)14-12(13)9(2)3;2*1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h5-16H,1H2,2-4H3;3-16H,1H2,2H3;1-14H;1-13H;2*8-11H,1-7H2,(H,19,20,21);10-11H,2,4-8H2,1,3H3;2*5H,1H2,2-3H3,(H,11,12,13)/q4*+1;;;;;/p-4.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium has a molecular weight of 2659.13 g/mol, XLogP of 30.58, 33 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 161066064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).