bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium

C135H156O16S3 — CID 159628205

IUPACbis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(COC2(c3ccccc3)c3ccccc3-c3ccccc32)OC)cc1.CCC(C)c1ccc(OC(CSC(C)=O)OC2c3ccccc3-c3ccccc32)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C32H32O3.C27H28O3S.C21H28O2.C18H23OS.C17H18O5S.2C10H14O/c1-4-23(2)24-18-20-26(21-19-24)35-31(33-3)22-34-32(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)32;1-4-18(2)20-13-15-21(16-14-20)29-26(17-31-19(3)28)30-27-24-11-7-5-9-22(24)23-10-6-8-12-25(23)27;1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-21,23,31H,4,22H2,1-3H3;5-16,18,26-27H,4,17H2,1-3H3;4-7,14-17H,3,8-13H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1
InChIKeyMOTVBOLGLFYEEW-UHFFFAOYSA-M
MW2130.92 g/mol
LogP33.76
Rot. Bonds35

About bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium

bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium (PubChem CID 159628205) has the molecular formula C135H156O16S3 and a molecular weight of 2130.92 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
PubChem CID159628205
Molecular FormulaC135H156O16S3
Molecular Weight2130.92 g/mol
Exact Mass2129.06
IUPAC Namebis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(COC2(c3ccccc3)c3ccccc3-c3ccccc32)OC)cc1.CCC(C)c1ccc(OC(CSC(C)=O)OC2c3ccccc3-c3ccccc32)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C32H32O3.C27H28O3S.C21H28O2.C18H23OS.C17H18O5S.2C10H14O/c1-4-23(2)24-18-20-26(21-19-24)35-31(33-3)22-34-32(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)32;1-4-18(2)20-13-15-21(16-14-20)29-26(17-31-19(3)28)30-27-24-11-7-5-9-22(24)23-10-6-8-12-25(23)27;1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-21,23,31H,4,22H2,1-3H3;5-16,18,26-27H,4,17H2,1-3H3;4-7,14-17H,3,8-13H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1
InChIKeyMOTVBOLGLFYEEW-UHFFFAOYSA-M
XLogP33.76
TPSA222.71 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.92
LogP ≤ 533.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium with MolForge

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Related Compounds

2-[2-[2-(1-Adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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
CID 157379016
4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl]adamantane;2-[(4-butan-2-ylphenoxy)methoxy]bicyclo[2.2.1]heptane;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonimidate;(4-butan-2-ylphenyl) acetate;(3-hydroxyphenyl)-diphenylsulfanium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium
CID 158304741
Bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
CID 159076878
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1-[4-[2-(1,1-difluoroethyl)-3,3,4,4,4-pentafluoro-2-(methoxymethoxy)butoxy]phenyl]-2-(thiolan-1-ium-1-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl cyclohexanecarboxylate;1,1,1-trifluoro-2-methyl-3-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxy]propan-2-ol
CID 159379928
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 160054826
1-Butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butan-2-ylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 160769795
4-Butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 161061211
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;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
CID 161477374
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate;1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;1,1,2,2-tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate;tris(triphenylsulfanium)
CID 162072133
2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)
CID 162145713
1-Butan-2-yl-4-[2-(2-methylphenyl)-1-phenylmethoxyethoxy]benzene;tetrakis(4-butan-2-ylphenol);6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]adamantane;1-[[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]methyl]adamantane;2-[1-(4-butan-2-ylphenoxy)-2-phenylethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;bis(triphenylsulfanium)
CID 157219859
1-Butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);8-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)methyl]naphthalene;1-butan-2-yl-4-phenylmethoxybenzene;1-butan-2-yl-4-[1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;triphenylsulfanium
CID 157232584

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium (CID 159628205) is bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(COC2(c3ccccc3)c3ccccc3-c3ccccc32)OC)cc1.CCC(C)c1ccc(OC(CSC(C)=O)OC2c3ccccc3-c3ccccc32)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
The InChIKey is MOTVBOLGLFYEEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32O3.C27H28O3S.C21H28O2.C18H23OS.C17H18O5S.2C10H14O/c1-4-23(2)24-18-20-26(21-19-24)35-31(33-3)22-34-32(25-12-6-5-7-13-25)29-16-10-8-14-27(29)28-15-9-11-17-30(28)32;1-4-18(2)20-13-15-21(16-14-20)29-26(17-31-19(3)28)30-27-24-11-7-5-9-22(24)23-10-6-8-12-25(23)27;1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-21,23,31H,4,22H2,1-3H3;5-16,18,26-27H,4,17H2,1-3H3;4-7,14-17H,3,8-13H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-12H,3H2,1-2H3,(H,19,20,21);2*4-8,11H,3H2,1-2H3/q;;;+1;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium?
bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium has a molecular weight of 2130.92 g/mol, XLogP of 33.76, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;S-[2-(4-butan-2-ylphenoxy)-2-(9H-fluoren-9-yloxy)ethyl] ethanethioate;9-[2-(4-butan-2-ylphenoxy)-2-methoxyethoxy]-9-phenylfluorene;(4-butan-2-ylphenyl) adamantane-1-carboxylate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 159628205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).