[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

C98H113F8O16S5+ — CID 159079542

IUPAC[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
SMILESCC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C28H33O2S.C27H29O2S.C23H19F2O2S.2C10H17F3O5S/c1-23(29-22-21-24-11-5-2-6-12-24)30-25-17-19-28(20-18-25)31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;24-15-4-10-21-19(13-15)20-14-16(25)5-11-22(20)28(21)18-8-6-17(7-9-18)27-23-3-1-2-12-26-23;2*1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h3-4,7-10,13-20,23-24H,2,5-6,11-12,21-22H2,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;4-11,13-14,23H,1-3,12H2;2*7H,4-6H2,1-3H3,(H,15,16,17)/q3*+1;;/p-2
InChIKeyKARKFFODLQFLDD-UHFFFAOYSA-L
MW1859.28 g/mol
LogP25.12
Rot. Bonds32

About [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

[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 (PubChem CID 159079542) has the molecular formula C98H113F8O16S5+ and a molecular weight of 1859.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159079542
Molecular FormulaC98H113F8O16S5+
Molecular Weight1859.28 g/mol
Exact Mass1857.65
IUPAC Name[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
SMILESCC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C28H33O2S.C27H29O2S.C23H19F2O2S.2C10H17F3O5S/c1-23(29-22-21-24-11-5-2-6-12-24)30-25-17-19-28(20-18-25)31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;24-15-4-10-21-19(13-15)20-14-16(25)5-11-22(20)28(21)18-8-6-17(7-9-18)27-23-3-1-2-12-26-23;2*1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h3-4,7-10,13-20,23-24H,2,5-6,11-12,21-22H2,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;4-11,13-14,23H,1-3,12H2;2*7H,4-6H2,1-3H3,(H,15,16,17)/q3*+1;;/p-2
InChIKeyKARKFFODLQFLDD-UHFFFAOYSA-L
XLogP25.12
TPSA230.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.28
LogP ≤ 525.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
CID 157253572
CID 157296665
CID 157296665
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
CID 157383316
CID 157383316
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniobenzoyl]oxy-1,1-difluoroethanesulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-[4-[(4-cyclohexylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
CID 157476745
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157496902
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;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 157828885
1-Butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]-2,3,5,6-tetrafluorobenzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;4-[(4-butan-2-ylphenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 157897874
CID 158015810
CID 158015810
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 158190643
(4-Fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158472854

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(OCCC1CCCCC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCCC1.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of [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?
The InChIKey is KARKFFODLQFLDD-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33O2S.C27H29O2S.C23H19F2O2S.2C10H17F3O5S/c1-23(29-22-21-24-11-5-2-6-12-24)30-25-17-19-28(20-18-25)31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-2-27(20-10-5-11-21-27)29-26(28)22-16-18-25(19-17-22)30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;24-15-4-10-21-19(13-15)20-14-16(25)5-11-22(20)28(21)18-8-6-17(7-9-18)27-23-3-1-2-12-26-23;2*1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h3-4,7-10,13-20,23-24H,2,5-6,11-12,21-22H2,1H3;3-4,6-9,12-19H,2,5,10-11,20-21H2,1H3;4-11,13-14,23H,1-3,12H2;2*7H,4-6H2,1-3H3,(H,15,16,17)/q3*+1;;/p-2.
What are the key properties of [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?
[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 has a molecular weight of 1859.28 g/mol, XLogP of 25.12, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159079542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).