3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate

C14H22O5S — CID 139845279

IUPAC3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
SMILESCCOCCOCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O5S/c1-3-17-11-12-18-9-4-10-19-20(15,16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyPLADUIVGGKJINP-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.14
Rot. Bonds10

About 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate

3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate (PubChem CID 139845279) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
PubChem CID139845279
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
SMILESCCOCCOCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O5S/c1-3-17-11-12-18-9-4-10-19-20(15,16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyPLADUIVGGKJINP-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-ethoxypropyl 4-bromobenzenesulfonate
CID 22707946
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158546099
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 23516613
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate (CID 139845279) is 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate is CCOCCOCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate?
The InChIKey is PLADUIVGGKJINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-3-17-11-12-18-9-4-10-19-20(15,16)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate?
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate has a molecular weight of 302.39 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139845279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).