4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium

C84H95F3O15S4 — CID 159842000

IUPAC4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C34H37O3S.C23H23O3S.C17H20O4S.C10H17F3O5S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-13(2)15-6-4-14(5-7-15)12-21-16-8-10-17(11-9-16)22(18,19)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3;4-17H,1-3H3;4-11,13H,3,12H2,1-2H3,(H,18,19,20);7H,4-6H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2
InChIKeyNOUIWRFEKKONIV-UHFFFAOYSA-L
MW1529.93 g/mol
LogP19.88
Rot. Bonds28

About 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium

4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium (PubChem CID 159842000) has the molecular formula C84H95F3O15S4 and a molecular weight of 1529.93 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
PubChem CID159842000
Molecular FormulaC84H95F3O15S4
Molecular Weight1529.93 g/mol
Exact Mass1528.55
IUPAC Name4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C34H37O3S.C23H23O3S.C17H20O4S.C10H17F3O5S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-13(2)15-6-4-14(5-7-15)12-21-16-8-10-17(11-9-16)22(18,19)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3;4-17H,1-3H3;4-11,13H,3,12H2,1-2H3,(H,18,19,20);7H,4-6H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2
InChIKeyNOUIWRFEKKONIV-UHFFFAOYSA-L
XLogP19.88
TPSA213.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.93
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
CID 158595110
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
CID 59503235
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
CID 159257111
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
[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-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034
4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251
4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
CID 161066100

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium (CID 159842000) is 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium is CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The InChIKey is NOUIWRFEKKONIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H37O3S.C23H23O3S.C17H20O4S.C10H17F3O5S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-13(2)15-6-4-14(5-7-15)12-21-16-8-10-17(11-9-16)22(18,19)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3;4-17H,1-3H3;4-11,13H,3,12H2,1-2H3,(H,18,19,20);7H,4-6H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2.
What are the key properties of 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium has a molecular weight of 1529.93 g/mol, XLogP of 19.88, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159842000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).