sodium 6-ethoxy-6-oxohexane-1-sulfonate

C8H15NaO5S — CID 23703551

IUPACsodium 6-ethoxy-6-oxohexane-1-sulfonate
SMILESCCOC(=O)CCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O5S.Na/c1-2-13-8(9)6-4-3-5-7-14(10,11)12;/h2-7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyBZVTXFREQMCPIO-UHFFFAOYSA-M
MW246.26 g/mol
LogP-2.34
Rot. Bonds7

About sodium 6-ethoxy-6-oxohexane-1-sulfonate

sodium 6-ethoxy-6-oxohexane-1-sulfonate (PubChem CID 23703551) has the molecular formula C8H15NaO5S and a molecular weight of 246.26 g/mol. Its IUPAC name is sodium 6-ethoxy-6-oxohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 6-ethoxy-6-oxohexane-1-sulfonate
PubChem CID23703551
Molecular FormulaC8H15NaO5S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Namesodium 6-ethoxy-6-oxohexane-1-sulfonate
SMILESCCOC(=O)CCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O5S.Na/c1-2-13-8(9)6-4-3-5-7-14(10,11)12;/h2-7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyBZVTXFREQMCPIO-UHFFFAOYSA-M
XLogP-2.34
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-2.34
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 sodium 6-ethoxy-6-oxohexane-1-sulfonate?
The IUPAC name of sodium 6-ethoxy-6-oxohexane-1-sulfonate (CID 23703551) is sodium 6-ethoxy-6-oxohexane-1-sulfonate.
What is the SMILES notation for sodium 6-ethoxy-6-oxohexane-1-sulfonate?
The canonical SMILES for sodium 6-ethoxy-6-oxohexane-1-sulfonate is CCOC(=O)CCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 6-ethoxy-6-oxohexane-1-sulfonate?
The InChIKey is BZVTXFREQMCPIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S.Na/c1-2-13-8(9)6-4-3-5-7-14(10,11)12;/h2-7H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 6-ethoxy-6-oxohexane-1-sulfonate?
sodium 6-ethoxy-6-oxohexane-1-sulfonate has a molecular weight of 246.26 g/mol, XLogP of -2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-ethoxy-6-oxohexane-1-sulfonate is sourced from PubChem (CID 23703551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).