3-trityloxypropyl 4-methylbenzenesulfonate

C29H28O4S — CID 24824425

IUPAC3-trityloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28O4S/c1-24-18-20-28(21-19-24)34(30,31)33-23-11-22-32-29(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-10,12-21H,11,22-23H2,1H3
InChIKeyLECSDGZSXJBSIQ-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.10
Rot. Bonds10

About 3-trityloxypropyl 4-methylbenzenesulfonate

3-trityloxypropyl 4-methylbenzenesulfonate (PubChem CID 24824425) has the molecular formula C29H28O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-trityloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-trityloxypropyl 4-methylbenzenesulfonate
PubChem CID24824425
Molecular FormulaC29H28O4S
Molecular Weight472.61 g/mol
Exact Mass472.17
IUPAC Name3-trityloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28O4S/c1-24-18-20-28(21-19-24)34(30,31)33-23-11-22-32-29(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-10,12-21H,11,22-23H2,1H3
InChIKeyLECSDGZSXJBSIQ-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110
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
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-phenylpentyl] 4-methylbenzenesulfonate
CID 10599605
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088

Frequently Asked Questions

What is the IUPAC name of 3-trityloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-trityloxypropyl 4-methylbenzenesulfonate (CID 24824425) is 3-trityloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-trityloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-trityloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-trityloxypropyl 4-methylbenzenesulfonate?
The InChIKey is LECSDGZSXJBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4S/c1-24-18-20-28(21-19-24)34(30,31)33-23-11-22-32-29(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-10,12-21H,11,22-23H2,1H3.
What are the key properties of 3-trityloxypropyl 4-methylbenzenesulfonate?
3-trityloxypropyl 4-methylbenzenesulfonate has a molecular weight of 472.61 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trityloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 24824425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).