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)

C107H104O14S6 — CID 161066100

IUPAC4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
SMILESCCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22O5S.C18H20O5S.3C18H15S.C17H20O4S/c1-4-13(2)15-7-5-14(6-8-15)12-23-17-10-9-16(24(19,20)21)11-18(17)22-3;1-3-13(2)14-4-8-16(9-5-14)23-12-18(19)15-6-10-17(11-7-15)24(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;1-3-13(2)15-6-8-16(9-7-15)21-12-14-4-10-17(11-5-14)22(18,19)20/h5-11,13H,4,12H2,1-3H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-11,13H,3,12H2,1-2H3,(H,18,19,20)/q;;3*+1;/p-3
InChIKeyUEASTNYBZGVBLK-UHFFFAOYSA-K
MW1806.40 g/mol
LogP25.09
Rot. Bonds29

About 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)

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) (PubChem CID 161066100) has the molecular formula C107H104O14S6 and a molecular weight of 1806.40 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
PubChem CID161066100
Molecular FormulaC107H104O14S6
Molecular Weight1806.40 g/mol
Exact Mass1804.58
IUPAC Name4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
SMILESCCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H22O5S.C18H20O5S.3C18H15S.C17H20O4S/c1-4-13(2)15-7-5-14(6-8-15)12-23-17-10-9-16(24(19,20)21)11-18(17)22-3;1-3-13(2)14-4-8-16(9-5-14)23-12-18(19)15-6-10-17(11-7-15)24(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;1-3-13(2)15-6-8-16(9-7-15)21-12-14-4-10-17(11-5-14)22(18,19)20/h5-11,13H,4,12H2,1-3H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-11,13H,3,12H2,1-2H3,(H,18,19,20)/q;;3*+1;/p-3
InChIKeyUEASTNYBZGVBLK-UHFFFAOYSA-K
XLogP25.09
TPSA225.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.40
LogP ≤ 525.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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) 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

3-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenylmethoxybenzamide
CID 55433266
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;3-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;3-(3-butan-2-ylphenoxy)propane-1-sulfonate;4-[(3-butan-2-ylphenyl)methoxymethyl]benzenesulfonate;methane;hexakis(triphenylsulfanium)
CID 157178191
2-[4-[(E)-1-[4-(2,3-dihydroxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
CID 167011813
4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
2-[4-(benzylsulfamoyl)phenoxy]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28552551
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552303
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 28553112
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)c1ccc(COc2ccc(S(=O)(=O)[O-])cc2OC)cc1.CCC(C)c1ccc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([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]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)?
The InChIKey is UEASTNYBZGVBLK-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H22O5S.C18H20O5S.3C18H15S.C17H20O4S/c1-4-13(2)15-7-5-14(6-8-15)12-23-17-10-9-16(24(19,20)21)11-18(17)22-3;1-3-13(2)14-4-8-16(9-5-14)23-12-18(19)15-6-10-17(11-7-15)24(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;1-3-13(2)15-6-8-16(9-7-15)21-12-14-4-10-17(11-5-14)22(18,19)20/h5-11,13H,4,12H2,1-3H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,20,21,22);3*1-15H;4-11,13H,3,12H2,1-2H3,(H,18,19,20)/q;;3*+1;/p-3.
What are the key properties of 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)?
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) has a molecular weight of 1806.40 g/mol, XLogP of 25.09, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161066100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).