2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C13H20O6S — CID 10913735

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCO)cc1
InChIInChI=1S/C13H20O6S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5,14H,6-11H2,1H3
InChIKeyRSUCRUOTLCQWFX-UHFFFAOYSA-N
MW304.36 g/mol
LogP0.73
Rot. Bonds10

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 10913735) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID10913735
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCO)cc1
InChIInChI=1S/C13H20O6S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5,14H,6-11H2,1H3
InChIKeyRSUCRUOTLCQWFX-UHFFFAOYSA-N
XLogP0.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 10913735) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is RSUCRUOTLCQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5,14H,6-11H2,1H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 304.36 g/mol, XLogP of 0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10913735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).