sodium 4-butoxybutane-1-sulfonate

C8H17NaO4S — CID 101396210

IUPACsodium 4-butoxybutane-1-sulfonate
SMILESCCCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-2-3-6-12-7-4-5-8-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyLJLNHWODYUNMNB-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.87
Rot. Bonds8

About sodium 4-butoxybutane-1-sulfonate

sodium 4-butoxybutane-1-sulfonate (PubChem CID 101396210) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 4-butoxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-butoxybutane-1-sulfonate
PubChem CID101396210
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 4-butoxybutane-1-sulfonate
SMILESCCCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-2-3-6-12-7-4-5-8-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyLJLNHWODYUNMNB-UHFFFAOYSA-M
XLogP-1.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 4-butoxybutane-1-sulfonate?
The IUPAC name of sodium 4-butoxybutane-1-sulfonate (CID 101396210) is sodium 4-butoxybutane-1-sulfonate.
What is the SMILES notation for sodium 4-butoxybutane-1-sulfonate?
The canonical SMILES for sodium 4-butoxybutane-1-sulfonate is CCCCOCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-butoxybutane-1-sulfonate?
The InChIKey is LJLNHWODYUNMNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-2-3-6-12-7-4-5-8-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-butoxybutane-1-sulfonate?
sodium 4-butoxybutane-1-sulfonate has a molecular weight of 232.28 g/mol, XLogP of -1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-butoxybutane-1-sulfonate is sourced from PubChem (CID 101396210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).