sodium 2-ethyl-1-hydroxyhexane-1-sulfonate

C8H17NaO4S — CID 170849212

IUPACsodium 2-ethyl-1-hydroxyhexane-1-sulfonate
SMILESCCCCC(CC)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-7(4-2)8(9)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyBNEHJKWKBGXTKE-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.93
Rot. Bonds6

About sodium 2-ethyl-1-hydroxyhexane-1-sulfonate

sodium 2-ethyl-1-hydroxyhexane-1-sulfonate (PubChem CID 170849212) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 2-ethyl-1-hydroxyhexane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-ethyl-1-hydroxyhexane-1-sulfonate
PubChem CID170849212
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 2-ethyl-1-hydroxyhexane-1-sulfonate
SMILESCCCCC(CC)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-6-7(4-2)8(9)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyBNEHJKWKBGXTKE-UHFFFAOYSA-M
XLogP-1.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-1-hydroxyhexane-1-sulfonate?
The IUPAC name of sodium 2-ethyl-1-hydroxyhexane-1-sulfonate (CID 170849212) is sodium 2-ethyl-1-hydroxyhexane-1-sulfonate.
What is the SMILES notation for sodium 2-ethyl-1-hydroxyhexane-1-sulfonate?
The canonical SMILES for sodium 2-ethyl-1-hydroxyhexane-1-sulfonate is CCCCC(CC)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethyl-1-hydroxyhexane-1-sulfonate?
The InChIKey is BNEHJKWKBGXTKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-3-5-6-7(4-2)8(9)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-1-hydroxyhexane-1-sulfonate?
sodium 2-ethyl-1-hydroxyhexane-1-sulfonate has a molecular weight of 232.28 g/mol, XLogP of -1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-1-hydroxyhexane-1-sulfonate is sourced from PubChem (CID 170849212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).