2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate

C37H37NO6S2 — CID 22495477

IUPAC2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H37NO6S2/c1-30-18-22-35(23-19-30)45(39,40)43-28-26-38(27-29-44-46(41,42)36-24-20-31(2)21-25-36)37(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-25H,26-29H2,1-2H3
InChIKeyVKCHVFIKPUMISS-UHFFFAOYSA-N
MW655.84 g/mol
LogP6.71
Rot. Bonds14

About 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate

2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate (PubChem CID 22495477) has the molecular formula C37H37NO6S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
PubChem CID22495477
Molecular FormulaC37H37NO6S2
Molecular Weight655.84 g/mol
Exact Mass655.21
IUPAC Name2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H37NO6S2/c1-30-18-22-35(23-19-30)45(39,40)43-28-26-38(27-29-44-46(41,42)36-24-20-31(2)21-25-36)37(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-25H,26-29H2,1-2H3
InChIKeyVKCHVFIKPUMISS-UHFFFAOYSA-N
XLogP6.71
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 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

3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 86759933
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
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
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate (CID 22495477) is 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate?
The InChIKey is VKCHVFIKPUMISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO6S2/c1-30-18-22-35(23-19-30)45(39,40)43-28-26-38(27-29-44-46(41,42)36-24-20-31(2)21-25-36)37(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-25H,26-29H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate?
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate has a molecular weight of 655.84 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22495477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).