bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)

C153H145NO24S8 — CID 161006839

IUPACbis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)
SMILESC=C/C=C/[S+](/C=C/C=C)c1cccc(OC)c1.CCC(C)c1cccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.CCC(C)c1cccc(OCC(=O)Oc2cccc3c(S(=O)(=O)[O-])cccc23)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO5S.2C22H22O6S.C18H20O6S.3C18H15S.C15H17OS/c1-3-15(2)16-7-4-8-17(13-16)28-14-22(24)23-20-11-5-10-19-18(20)9-6-12-21(19)29(25,26)27;1-3-15(2)16-7-4-8-17(13-16)27-14-22(23)28-20-11-5-10-19-18(20)9-6-12-21(19)29(24,25)26;1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20;1-3-13(2)14-5-4-6-16(11-14)23-12-18(19)24-15-7-9-17(10-8-15)25(20,21)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6-11-17(12-7-5-2)15-10-8-9-14(13-15)16-3/h4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-13H,1-2H2,3H3/q;;;;4*+1/p-4/b;;;;;;;11-6+,12-7+
InChIKeyTWPOPAZBLGKCCC-NHEIGUNVSA-J
MW2638.36 g/mol
LogP34.26
Rot. Bonds43

About bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)

bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 161006839) has the molecular formula C153H145NO24S8 and a molecular weight of 2638.36 g/mol. Its IUPAC name is bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)
PubChem CID161006839
Molecular FormulaC153H145NO24S8
Molecular Weight2638.36 g/mol
Exact Mass2635.79
IUPAC Namebis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)
SMILESC=C/C=C/[S+](/C=C/C=C)c1cccc(OC)c1.CCC(C)c1cccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.CCC(C)c1cccc(OCC(=O)Oc2cccc3c(S(=O)(=O)[O-])cccc23)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO5S.2C22H22O6S.C18H20O6S.3C18H15S.C15H17OS/c1-3-15(2)16-7-4-8-17(13-16)28-14-22(24)23-20-11-5-10-19-18(20)9-6-12-21(19)29(25,26)27;1-3-15(2)16-7-4-8-17(13-16)27-14-22(23)28-20-11-5-10-19-18(20)9-6-12-21(19)29(24,25)26;1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20;1-3-13(2)14-5-4-6-16(11-14)23-12-18(19)24-15-7-9-17(10-8-15)25(20,21)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6-11-17(12-7-5-2)15-10-8-9-14(13-15)16-3/h4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-13H,1-2H2,3H3/q;;;;4*+1/p-4/b;;;;;;;11-6+,12-7+
InChIKeyTWPOPAZBLGKCCC-NHEIGUNVSA-J
XLogP34.26
TPSA382.95 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002638.36
LogP ≤ 534.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123924379
4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-2-methylbenzenesulfonate;5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;7-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;(4-methylphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 158957679
4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-2-methylbenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;7-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
CID 161338060
5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161328065
2-[4-[(2S)-butan-2-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 918616
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 7321326
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-naphthalen-1-ylacetamide
CID 126203847
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 126201924
5-[[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]-methylamino]naphthalene-1-sulfonate;4-[2-(5-butan-2-ylnaphthalen-1-yl)oxyacetyl]oxybenzenesulfonate;4-[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]oxybenzenesulfonate;2-(4-butan-2-ylnaphthalen-1-yl)oxycarbonylbenzenesulfonate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium)
CID 159871176
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
[2-(3-methoxyanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227947

Frequently Asked Questions

What is the IUPAC name of bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)?
The IUPAC name of bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium) (CID 161006839) is bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium).
What is the SMILES notation for bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)?
The canonical SMILES for bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium) is C=C/C=C/[S+](/C=C/C=C)c1cccc(OC)c1.CCC(C)c1cccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1.CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.CCC(C)c1cccc(OCC(=O)Oc2cccc3c(S(=O)(=O)[O-])cccc23)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)?
The InChIKey is TWPOPAZBLGKCCC-NHEIGUNVSA-J. The full InChI is InChI=1S/C22H23NO5S.2C22H22O6S.C18H20O6S.3C18H15S.C15H17OS/c1-3-15(2)16-7-4-8-17(13-16)28-14-22(24)23-20-11-5-10-19-18(20)9-6-12-21(19)29(25,26)27;1-3-15(2)16-7-4-8-17(13-16)27-14-22(23)28-20-11-5-10-19-18(20)9-6-12-21(19)29(24,25)26;1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20;1-3-13(2)14-5-4-6-16(11-14)23-12-18(19)24-15-7-9-17(10-8-15)25(20,21)22;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6-11-17(12-7-5-2)15-10-8-9-14(13-15)16-3/h4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-13H,1-2H2,3H3/q;;;;4*+1/p-4/b;;;;;;;11-6+,12-7+.
What are the key properties of bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)?
bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 2638.36 g/mol, XLogP of 34.26, 43 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 161006839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).