sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate

C14H27NaO5S — CID 23675910

IUPACsodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate
SMILESCCCCC(CC)COC(=O)C(CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-4-7-9-12(6-3)11-19-14(15)13(10-8-5-2)20(16,17)18;/h12-13H,4-11H2,1-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyMEHUGYNZFGQPCM-UHFFFAOYSA-M
MW330.42 g/mol
LogP-0.15
Rot. Bonds11

About sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate

sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate (PubChem CID 23675910) has the molecular formula C14H27NaO5S and a molecular weight of 330.42 g/mol. Its IUPAC name is sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate
PubChem CID23675910
Molecular FormulaC14H27NaO5S
Molecular Weight330.42 g/mol
Exact Mass330.15
IUPAC Namesodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate
SMILESCCCCC(CC)COC(=O)C(CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-4-7-9-12(6-3)11-19-14(15)13(10-8-5-2)20(16,17)18;/h12-13H,4-11H2,1-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyMEHUGYNZFGQPCM-UHFFFAOYSA-M
XLogP-0.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate?
The IUPAC name of sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate (CID 23675910) is sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate?
The canonical SMILES for sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate is CCCCC(CC)COC(=O)C(CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate?
The InChIKey is MEHUGYNZFGQPCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O5S.Na/c1-4-7-9-12(6-3)11-19-14(15)13(10-8-5-2)20(16,17)18;/h12-13H,4-11H2,1-3H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate?
sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate has a molecular weight of 330.42 g/mol, XLogP of -0.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-ethylhexoxy)-1-oxohexane-2-sulfonate is sourced from PubChem (CID 23675910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).