2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate

C11H16O5S — CID 11253971

IUPAC2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCO)cc1
InChIInChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
InChIKeyKLDLLRZCWYKJBD-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.71
Rot. Bonds7

About 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate

2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 11253971) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID11253971
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCO)cc1
InChIInChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
InChIKeyKLDLLRZCWYKJBD-UHFFFAOYSA-N
XLogP0.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate (CID 11253971) is 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCO)cc1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is KLDLLRZCWYKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate?
2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 260.31 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11253971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).