sodium 4-ethoxypentane-1-sulfonic acid

C7H16NaO4S+ — CID 54605119

IUPACsodium 4-ethoxypentane-1-sulfonic acid
SMILESCCOC(C)CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-3-11-7(2)5-4-6-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1
InChIKeyJAJTZLPHVFCKIH-UHFFFAOYSA-N
MW219.26 g/mol
LogP-1.92
Rot. Bonds6

About sodium 4-ethoxypentane-1-sulfonic acid

sodium 4-ethoxypentane-1-sulfonic acid (PubChem CID 54605119) has the molecular formula C7H16NaO4S+ and a molecular weight of 219.26 g/mol. Its IUPAC name is sodium 4-ethoxypentane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 4-ethoxypentane-1-sulfonic acid
PubChem CID54605119
Molecular FormulaC7H16NaO4S+
Molecular Weight219.26 g/mol
Exact Mass219.07
IUPAC Namesodium 4-ethoxypentane-1-sulfonic acid
SMILESCCOC(C)CCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-3-11-7(2)5-4-6-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1
InChIKeyJAJTZLPHVFCKIH-UHFFFAOYSA-N
XLogP-1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethoxypentane-1-sulfonic acid?
The IUPAC name of sodium 4-ethoxypentane-1-sulfonic acid (CID 54605119) is sodium 4-ethoxypentane-1-sulfonic acid.
What is the SMILES notation for sodium 4-ethoxypentane-1-sulfonic acid?
The canonical SMILES for sodium 4-ethoxypentane-1-sulfonic acid is CCOC(C)CCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-ethoxypentane-1-sulfonic acid?
The InChIKey is JAJTZLPHVFCKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S.Na/c1-3-11-7(2)5-4-6-12(8,9)10;/h7H,3-6H2,1-2H3,(H,8,9,10);/q;+1.
What are the key properties of sodium 4-ethoxypentane-1-sulfonic acid?
sodium 4-ethoxypentane-1-sulfonic acid has a molecular weight of 219.26 g/mol, XLogP of -1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxypentane-1-sulfonic acid is sourced from PubChem (CID 54605119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).