[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate

C52H66O6S — CID 23238761

IUPAC[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCC(COCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C52H66O6S/c1-3-4-5-6-7-8-9-10-11-12-13-26-35-49(56-40-45-27-18-14-19-28-45)41-55-42-50(58-59(53,54)51-38-36-44(2)37-39-51)43-57-52(46-29-20-15-21-30-46,47-31-22-16-23-32-47)48-33-24-17-25-34-48/h14-25,27-34,36-39,49-50H,3-13,26,35,40-43H2,1-2H3
InChIKeyFUTGBVCZPMSJSH-UHFFFAOYSA-N
MW819.16 g/mol
LogP12.77
Rot. Bonds29

About [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate

[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 23238761) has the molecular formula C52H66O6S and a molecular weight of 819.16 g/mol. Its IUPAC name is [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID23238761
Molecular FormulaC52H66O6S
Molecular Weight819.16 g/mol
Exact Mass818.46
IUPAC Name[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCC(COCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C52H66O6S/c1-3-4-5-6-7-8-9-10-11-12-13-26-35-49(56-40-45-27-18-14-19-28-45)41-55-42-50(58-59(53,54)51-38-36-44(2)37-39-51)43-57-52(46-29-20-15-21-30-46,47-31-22-16-23-32-47)48-33-24-17-25-34-48/h14-25,27-34,36-39,49-50H,3-13,26,35,40-43H2,1-2H3
InChIKeyFUTGBVCZPMSJSH-UHFFFAOYSA-N
XLogP12.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.16
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate 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

[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 10008518
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
decan-5-yl benzenesulfonate
CID 174435902
2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831326
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
CID 158715542
CID 158715542

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate (CID 23238761) is [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCC(COCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1.
What is the InChIKey of [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is FUTGBVCZPMSJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66O6S/c1-3-4-5-6-7-8-9-10-11-12-13-26-35-49(56-40-45-27-18-14-19-28-45)41-55-42-50(58-59(53,54)51-38-36-44(2)37-39-51)43-57-52(46-29-20-15-21-30-46,47-31-22-16-23-32-47)48-33-24-17-25-34-48/h14-25,27-34,36-39,49-50H,3-13,26,35,40-43H2,1-2H3.
What are the key properties of [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate?
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 819.16 g/mol, XLogP of 12.77, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23238761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).