2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium

C110H125F2O17S6+ — CID 161270929

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CCOc1cccc(-[s+]2c3ccccc3c(=O)c3ccccc32)c1.COc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1cc(C2CCCCC2)ccc1C1CCCCC1
InChIInChI=1S/C21H21O3S.C21H17O2S.C19H15OS.C18H26O3S.C18H30O3S.C13H18F2O5S/c1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24;1-20-14-7-6-8-15(13-14)21-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21;19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)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/h4-15H,1-3H3;3-14H,2H2,1H3;2-13H,1H3;11-15H,1-10H2,(H,19,20,21);10-11H,1-9H3,(H,19,20,21);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-2
InChIKeyVDUNGYCQQXDWBW-UHFFFAOYSA-L
MW1949.59 g/mol
LogP27.43
Rot. Bonds19

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium (PubChem CID 161270929) has the molecular formula C110H125F2O17S6+ and a molecular weight of 1949.59 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium
PubChem CID161270929
Molecular FormulaC110H125F2O17S6+
Molecular Weight1949.59 g/mol
Exact Mass1947.72
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CCOc1cccc(-[s+]2c3ccccc3c(=O)c3ccccc32)c1.COc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1cc(C2CCCCC2)ccc1C1CCCCC1
InChIInChI=1S/C21H21O3S.C21H17O2S.C19H15OS.C18H26O3S.C18H30O3S.C13H18F2O5S/c1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24;1-20-14-7-6-8-15(13-14)21-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21;19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)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/h4-15H,1-3H3;3-14H,2H2,1H3;2-13H,1H3;11-15H,1-10H2,(H,19,20,21);10-11H,1-9H3,(H,19,20,21);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-2
InChIKeyVDUNGYCQQXDWBW-UHFFFAOYSA-L
XLogP27.43
TPSA258.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.59
LogP ≤ 527.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium with MolForge

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Related Compounds

3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
Bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;3,7-dimethyldibenzothiophene 5,5-dioxide;1-(2,4-dimethylphenyl)-2,4-dimethylbenzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene;1,3-xylene;1,4-xylene
CID 157308130
1-(3,3-Difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
CID 157382617
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate;2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 157548113
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;[difluoro-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate);2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate;bis(2,4,6-tricyclohexylbenzenesulfonate);tris(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate;tris(tris(4-fluorophenyl)sulfanium);tris(3-methoxyphenyl)sulfanium
CID 157897705
2,2-Dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate;2,2-dimethylpropyl 2-methyl-5-[[4-[4-[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate
CID 157928612
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;bis(2,4,6-tricyclohexylbenzenesulfonate);triphenylsulfanium
CID 157983872
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 158437907
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;2-[4-(2,8-difluorodibenzothiophen-5-ium-5-yl)phenoxy]oxane;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 159079542
Tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159192833

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium (CID 161270929) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.CCOc1cccc(-[s+]2c3ccccc3c(=O)c3ccccc32)c1.COc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1cc(C2CCCCC2)ccc1C1CCCCC1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium?
The InChIKey is VDUNGYCQQXDWBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21O3S.C21H17O2S.C19H15OS.C18H26O3S.C18H30O3S.C13H18F2O5S/c1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;1-2-23-15-8-7-9-16(14-15)24-19-12-5-3-10-17(19)21(22)18-11-4-6-13-20(18)24;1-20-14-7-6-8-15(13-14)21-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21;19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)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/h4-15H,1-3H3;3-14H,2H2,1H3;2-13H,1H3;11-15H,1-10H2,(H,19,20,21);10-11H,1-9H3,(H,19,20,21);8-10H,1-7H2,(H,17,18,19)/q3*+1;;;/p-2.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium has a molecular weight of 1949.59 g/mol, XLogP of 27.43, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,5-dicyclohexylbenzenesulfonate;10-(3-ethoxyphenyl)thioxanthen-10-ium-9-one;5-(3-methoxyphenyl)dibenzothiophen-5-ium;2,4,6-tritert-butylbenzenesulfonate;tris(3-methoxyphenyl)sulfanium is sourced from PubChem (CID 161270929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).