2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

C17H20O6S2 — CID 3285805

IUPAC2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3
InChIKeyQSFWYZTZYVIPGD-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.80
Rot. Bonds7

About 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate

2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (PubChem CID 3285805) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
PubChem CID3285805
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Name2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3
InChIKeyQSFWYZTZYVIPGD-UHFFFAOYSA-N
XLogP2.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)sulfonyloxypropyl 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

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Triethylene glycol di-p-tosylate
CID 316652
Propyl p-toluenesulfonate
CID 69035
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Cyclohexyl p-toluenesulfonate
CID 13722
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Glycidyl tosylate, (R)-
CID 154187
Isopropyl tosylate
CID 598985
Ethylene glycol ditosylate
CID 228289
Isobutyl p-toluenesulfonate
CID 310590

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate (CID 3285805) is 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
The InChIKey is QSFWYZTZYVIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate?
2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate has a molecular weight of 384.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3285805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).