2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C16H22O6S — CID 11631509

IUPAC2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESC#CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-3-8-19-9-10-20-11-12-21-13-14-22-23(17,18)16-6-4-15(2)5-7-16/h1,4-7H,8-14H2,2H3
InChIKeyYDHVZZKMXDDQCB-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.38
Rot. Bonds12

About 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 11631509) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID11631509
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Name2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESC#CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-3-8-19-9-10-20-11-12-21-13-14-22-23(17,18)16-6-4-15(2)5-7-16/h1,4-7H,8-14H2,2H3
InChIKeyYDHVZZKMXDDQCB-UHFFFAOYSA-N
XLogP1.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.38
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]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

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Triethylene glycol di-p-tosylate
CID 316652
Propyl p-toluenesulfonate
CID 69035
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
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-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 11631509) is 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is C#CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is YDHVZZKMXDDQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-3-8-19-9-10-20-11-12-21-13-14-22-23(17,18)16-6-4-15(2)5-7-16/h1,4-7H,8-14H2,2H3.
What are the key properties of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 342.41 g/mol, XLogP of 1.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11631509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).