4-(2-ethoxyethoxy)butane-1-sulfonate

C8H17O5S- — CID 59763055

IUPAC4-(2-ethoxyethoxy)butane-1-sulfonate
SMILESCCOCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyNPIWKSXZCQKMMT-UHFFFAOYSA-M
MW225.29 g/mol
LogP0.36
Rot. Bonds9

About 4-(2-ethoxyethoxy)butane-1-sulfonate

4-(2-ethoxyethoxy)butane-1-sulfonate (PubChem CID 59763055) has the molecular formula C8H17O5S- and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)butane-1-sulfonate
PubChem CID59763055
Molecular FormulaC8H17O5S-
Molecular Weight225.29 g/mol
Exact Mass225.08
IUPAC Name4-(2-ethoxyethoxy)butane-1-sulfonate
SMILESCCOCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1
InChIKeyNPIWKSXZCQKMMT-UHFFFAOYSA-M
XLogP0.36
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.36
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)butane-1-sulfonate?
The IUPAC name of 4-(2-ethoxyethoxy)butane-1-sulfonate (CID 59763055) is 4-(2-ethoxyethoxy)butane-1-sulfonate.
What is the SMILES notation for 4-(2-ethoxyethoxy)butane-1-sulfonate?
The canonical SMILES for 4-(2-ethoxyethoxy)butane-1-sulfonate is CCOCCOCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(2-ethoxyethoxy)butane-1-sulfonate?
The InChIKey is NPIWKSXZCQKMMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O5S/c1-2-12-6-7-13-5-3-4-8-14(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 4-(2-ethoxyethoxy)butane-1-sulfonate?
4-(2-ethoxyethoxy)butane-1-sulfonate has a molecular weight of 225.29 g/mol, XLogP of 0.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)butane-1-sulfonate is sourced from PubChem (CID 59763055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).