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)

C118H111NO17S6 — CID 161338060

IUPAC4-[[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)
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[O-])c(C)c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H22O6S.C19H23NO5S.C19H17S.2C18H15S/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-17-7-11-21(29(24,25)26)13-18(17)12-20;1-4-13(2)15-5-8-17(9-6-15)25-12-19(21)20-16-7-10-18(14(3)11-16)26(22,23)24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);5-11,13H,4,12H2,1-3H3,(H,20,21)(H,22,23,24);2-15H,1H3;2*1-15H/q;;;3*+1/p-3
InChIKeyVMHKDVOBPBAKIK-UHFFFAOYSA-K
MW2007.58 g/mol
LogP26.57
Rot. Bonds30

About 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)

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) (PubChem CID 161338060) has the molecular formula C118H111NO17S6 and a molecular weight of 2007.58 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[[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)
PubChem CID161338060
Molecular FormulaC118H111NO17S6
Molecular Weight2007.58 g/mol
Exact Mass2005.62
IUPAC Name4-[[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)
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[O-])c(C)c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H22O6S.C19H23NO5S.C19H17S.2C18H15S/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-17-7-11-21(29(24,25)26)13-18(17)12-20;1-4-13(2)15-5-8-17(9-6-15)25-12-19(21)20-16-7-10-18(14(3)11-16)26(22,23)24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);5-11,13H,4,12H2,1-3H3,(H,20,21)(H,22,23,24);2-15H,1H3;2*1-15H/q;;;3*+1/p-3
InChIKeyVMHKDVOBPBAKIK-UHFFFAOYSA-K
XLogP26.57
TPSA280.99 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002007.58
LogP ≤ 526.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102
[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl] acetate
CID 17341802
N-(4-bromophenyl)-2-(4-butan-2-ylphenoxy)acetamide
CID 3431562
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
N-(4-methylphenyl)-2-[4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126212360
N-(4-butan-2-yl-2-hydroxyphenyl)-2-(4-methylphenoxy)acetamide
CID 21209219
N-[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]-2-(4-methylphenoxy)acetamide
CID 40553112
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839568
4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123924379
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[O-])c(C)c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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)?
The InChIKey is VMHKDVOBPBAKIK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H22O6S.C19H23NO5S.C19H17S.2C18H15S/c1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-18-13-21(29(24,25)26)11-7-17(18)12-20;1-3-15(2)16-4-8-19(9-5-16)27-14-22(23)28-20-10-6-17-7-11-21(29(24,25)26)13-18(17)12-20;1-4-13(2)15-5-8-17(9-6-15)25-12-19(21)20-16-7-10-18(14(3)11-16)26(22,23)24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*4-13,15H,3,14H2,1-2H3,(H,24,25,26);5-11,13H,4,12H2,1-3H3,(H,20,21)(H,22,23,24);2-15H,1H3;2*1-15H/q;;;3*+1/p-3.
What are the key properties of 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)?
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) has a molecular weight of 2007.58 g/mol, XLogP of 26.57, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161338060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).