4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium

C97H120F2O12S2 — CID 157217522

IUPAC4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
SMILESCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CCCCC2)OC2CCOCC2)cc1.CCc1ccc2cc(OC(CC(C)(C)C)OC3CCCC3)ccc2c1.c1cc2c3c(cccc3c1)CC2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H32O2.C21H32O3.C18H15S.C12H10.2C8H10O.C7H12F2O5S/c1-5-17-10-11-19-15-21(13-12-18(19)14-17)25-22(16-23(2,3)4)24-20-8-6-7-9-20;1-2-17-8-10-19(11-9-17)23-21(16-18-6-4-3-5-7-18)24-20-12-14-22-15-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h10-15,20,22H,5-9,16H2,1-4H3;8-11,18,20-21H,2-7,12-16H2,1H3;1-15H;1-6H,7-8H2;2*3-6,9H,2H2,1H3;4-5H,1-3H3,(H,11,12,13)/q;;+1;;;;/p-1
InChIKeyASPCANNUICXNLW-UHFFFAOYSA-M
MW1580.14 g/mol
LogP23.96
Rot. Bonds22

About 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium

4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium (PubChem CID 157217522) has the molecular formula C97H120F2O12S2 and a molecular weight of 1580.14 g/mol. Its IUPAC name is 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium.

Molecular Properties

Compound Name4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
PubChem CID157217522
Molecular FormulaC97H120F2O12S2
Molecular Weight1580.14 g/mol
Exact Mass1578.82
IUPAC Name4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
SMILESCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CCCCC2)OC2CCOCC2)cc1.CCc1ccc2cc(OC(CC(C)(C)C)OC3CCCC3)ccc2c1.c1cc2c3c(cccc3c1)CC2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H32O2.C21H32O3.C18H15S.C12H10.2C8H10O.C7H12F2O5S/c1-5-17-10-11-19-15-21(13-12-18(19)14-17)25-22(16-23(2,3)4)24-20-8-6-7-9-20;1-2-17-8-10-19(11-9-17)23-21(16-18-6-4-3-5-7-18)24-20-12-14-22-15-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h10-15,20,22H,5-9,16H2,1-4H3;8-11,18,20-21H,2-7,12-16H2,1H3;1-15H;1-6H,7-8H2;2*3-6,9H,2H2,1H3;4-5H,1-3H3,(H,11,12,13)/q;;+1;;;;/p-1
InChIKeyASPCANNUICXNLW-UHFFFAOYSA-M
XLogP23.96
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.14
LogP ≤ 523.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium with MolForge

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Related Compounds

4-Butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157160580
1-Butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157174031
2-[3-Butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157194131
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonic acid
CID 157367274
1-Butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;10-phenylphenoxathiin-10-ium
CID 157378898
1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157403167
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(cyclohexylmethoxy)methyl]bicyclo[2.2.1]heptane;(4-butan-2-ylphenyl) acetate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157523156
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);9-[[1-(4-butan-2-ylphenoxy)-2-cycloheptylethoxy]methyl]-9H-fluorene;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;1-[2-(4-butan-2-ylphenoxy)-2-propoxyethyl]adamantane;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157527697
Bis(4-butan-2-ylbenzenesulfonate);4-butan-2-ylphenol;bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);methane;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(10-phenylphenoxathiin-10-ium);bis(triphenylsulfanium)
CID 157645222
6-Butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;bis((4-phenylphenyl) 2,2-dimethylbutanoate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157695315
1-Butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 157783943

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium?
The IUPAC name of 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium (CID 157217522) is 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium.
What is the SMILES notation for 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium?
The canonical SMILES for 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium is CC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CCCCC2)OC2CCOCC2)cc1.CCc1ccc2cc(OC(CC(C)(C)C)OC3CCCC3)ccc2c1.c1cc2c3c(cccc3c1)CC2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium?
The InChIKey is ASPCANNUICXNLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O2.C21H32O3.C18H15S.C12H10.2C8H10O.C7H12F2O5S/c1-5-17-10-11-19-15-21(13-12-18(19)14-17)25-22(16-23(2,3)4)24-20-8-6-7-9-20;1-2-17-8-10-19(11-9-17)23-21(16-18-6-4-3-5-7-18)24-20-12-14-22-15-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11;2*1-2-7-3-5-8(9)6-4-7;1-4(2)6(10)14-5(3)7(8,9)15(11,12)13/h10-15,20,22H,5-9,16H2,1-4H3;8-11,18,20-21H,2-7,12-16H2,1H3;1-15H;1-6H,7-8H2;2*3-6,9H,2H2,1H3;4-5H,1-3H3,(H,11,12,13)/q;;+1;;;;/p-1.
What are the key properties of 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium?
4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium has a molecular weight of 1580.14 g/mol, XLogP of 23.96, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium is sourced from PubChem (CID 157217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).