4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate

C36H42O6S — CID 140899110

IUPAC4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOCCCOCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H42O6S/c1-31-21-23-35(24-22-31)43(37,38)42-30-12-11-25-39-26-13-27-40-28-14-29-41-36(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-10,15-24H,11-14,25-30H2,1H3
InChIKeyHDBCZJLJMPSHJE-UHFFFAOYSA-N
MW602.79 g/mol
LogP7.30
Rot. Bonds19

About 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate

4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate (PubChem CID 140899110) has the molecular formula C36H42O6S and a molecular weight of 602.79 g/mol. Its IUPAC name is 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
PubChem CID140899110
Molecular FormulaC36H42O6S
Molecular Weight602.79 g/mol
Exact Mass602.27
IUPAC Name4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOCCCOCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H42O6S/c1-31-21-23-35(24-22-31)43(37,38)42-30-12-11-25-39-26-13-27-40-28-14-29-41-36(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-10,15-24H,11-14,25-30H2,1H3
InChIKeyHDBCZJLJMPSHJE-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 57.30
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'}

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Related Compounds

3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 86759933
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
4-propoxybutyl benzenesulfonate
CID 139894268
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate (CID 140899110) is 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCOCCCOCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate?
The InChIKey is HDBCZJLJMPSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O6S/c1-31-21-23-35(24-22-31)43(37,38)42-30-12-11-25-39-26-13-27-40-28-14-29-41-36(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-10,15-24H,11-14,25-30H2,1H3.
What are the key properties of 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate?
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate has a molecular weight of 602.79 g/mol, XLogP of 7.30, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 140899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).