2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium

C181H177F19O36S13 — CID 163547822

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1cc([S+](c2ccccc2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1ccc(-[s+]2ccc3ccccc32)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16F3S.C19H13F4S.C19H17O2S2.C18H9F6S.C18H15S.C15H9F4S.2C15H23FO6S.C13H20O6S.C13H20O5S.C9H12O8S2.C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-13-6-11(7-14(20)17(13)23)25(10-4-2-1-3-5-10)12-8-15(21)18(24)16(22)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-6-5-11(9-12(13)15(17,18)19)20-8-7-10-3-1-2-4-14(10)20;2*16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;14-11(19-1-2-20(16,17)18)12-4-9-3-10(5-12)7-13(15,6-9)8-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8;8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-13H;2-15H,1H3;1-9H;1-15H;1-9H;2*10-12,18H,1-9H2,(H,19,20,21);9-10,15H,1-8H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);4-6,8-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6
InChIKeyFGNMUYWIBVQLGY-UHFFFAOYSA-H
MW3706.20 g/mol
LogP35.37
Rot. Bonds41

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium (PubChem CID 163547822) has the molecular formula C181H177F19O36S13 and a molecular weight of 3706.20 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium
PubChem CID163547822
Molecular FormulaC181H177F19O36S13
Molecular Weight3706.20 g/mol
Exact Mass3702.81
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1cc([S+](c2ccccc2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1ccc(-[s+]2ccc3ccccc32)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16F3S.C19H13F4S.C19H17O2S2.C18H9F6S.C18H15S.C15H9F4S.2C15H23FO6S.C13H20O6S.C13H20O5S.C9H12O8S2.C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-13-6-11(7-14(20)17(13)23)25(10-4-2-1-3-5-10)12-8-15(21)18(24)16(22)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-6-5-11(9-12(13)15(17,18)19)20-8-7-10-3-1-2-4-14(10)20;2*16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;14-11(19-1-2-20(16,17)18)12-4-9-3-10(5-12)7-13(15,6-9)8-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8;8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-13H;2-15H,1H3;1-9H;1-15H;1-9H;2*10-12,18H,1-9H2,(H,19,20,21);9-10,15H,1-8H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);4-6,8-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6
InChIKeyFGNMUYWIBVQLGY-UHFFFAOYSA-H
XLogP35.37
TPSA616.06 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003706.20
LogP ≤ 535.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium with MolForge

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Related Compounds

2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)
CID 159977067
tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 161080387
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium
CID 162148727
bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium);bis([4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium)
CID 160588942
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
CID 165075136
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)
CID 159524924
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 158366617
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
N-acetyl-3-(2,3,3-trifluorobutoxycarbonyl)adamantane-1-carboximidate;bis(bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium);diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;N-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenecarboximidate;1,1,2,2,3,3-hexafluorobutylsulfonyl(methylsulfonyl)azanide;bis((4-methylphenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);(3-methylphenyl)-diphenylsulfanium;bis((4-methylphenyl)-phenyl-[4-(trifluoromethyl)phenyl]sulfanium);2,2,2-trifluoro-N-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethanimidate
CID 167706573
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
CID 162195895
adamantane-1-carbonyloxy(difluoro)methanesulfonate;5-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonate;1,1-difluoro-2-(2-oxooxepane-3-carbonyl)oxyethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)oxy]-5-oxopentane-1-sulfonate;1,1,2,2-tetrafluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonate;1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 163718188

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium (CID 163547822) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium is CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.Fc1cc([S+](c2ccccc2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1ccc(-[s+]2ccc3ccccc32)cc1C(F)(F)F.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1C(F)(F)F.O=C(CS(=O)(=O)[O-])OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)c1ccccc1[O-].O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium?
The InChIKey is FGNMUYWIBVQLGY-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H16F3S.C19H13F4S.C19H17O2S2.C18H9F6S.C18H15S.C15H9F4S.2C15H23FO6S.C13H20O6S.C13H20O5S.C9H12O8S2.C7H6O3/c1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;20-18-12-11-16(13-17(18)19(21,22)23)24(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;19-13-6-11(7-14(20)17(13)23)25(10-4-2-1-3-5-10)12-8-15(21)18(24)16(22)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-6-5-11(9-12(13)15(17,18)19)20-8-7-10-3-1-2-4-14(10)20;2*16-12(8-23(19,20)21)1-2-22-13(17)14-4-10-3-11(5-14)7-15(18,6-10)9-14;14-11(19-1-2-20(16,17)18)12-4-9-3-10(5-12)7-13(15,6-9)8-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;10-7(3-18(11,12)13)16-8-4-1-5-6(2-4)19(14,15)17-9(5)8;8-6-4-2-1-3-5(6)7(9)10/h2-14H,1H3;1-13H;2-15H,1H3;1-9H;1-15H;1-9H;2*10-12,18H,1-9H2,(H,19,20,21);9-10,15H,1-8H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);4-6,8-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium has a molecular weight of 3706.20 g/mol, XLogP of 35.37, 41 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium is sourced from PubChem (CID 163547822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).