sodium 2-ethylhex-2-ene-1-sulfonate

C8H15NaO3S — CID 170848120

IUPACsodium 2-ethylhex-2-ene-1-sulfonate
SMILESCCCC=C(CC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h6H,3-5,7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGEJQHUBFCBUBBV-UHFFFAOYSA-M
MW214.26 g/mol
LogP-1.33
Rot. Bonds5

About sodium 2-ethylhex-2-ene-1-sulfonate

sodium 2-ethylhex-2-ene-1-sulfonate (PubChem CID 170848120) has the molecular formula C8H15NaO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is sodium 2-ethylhex-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-ethylhex-2-ene-1-sulfonate
PubChem CID170848120
Molecular FormulaC8H15NaO3S
Molecular Weight214.26 g/mol
Exact Mass214.06
IUPAC Namesodium 2-ethylhex-2-ene-1-sulfonate
SMILESCCCC=C(CC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h6H,3-5,7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGEJQHUBFCBUBBV-UHFFFAOYSA-M
XLogP-1.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-ethylhex-2-ene-1-sulfonate?
The IUPAC name of sodium 2-ethylhex-2-ene-1-sulfonate (CID 170848120) is sodium 2-ethylhex-2-ene-1-sulfonate.
What is the SMILES notation for sodium 2-ethylhex-2-ene-1-sulfonate?
The canonical SMILES for sodium 2-ethylhex-2-ene-1-sulfonate is CCCC=C(CC)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethylhex-2-ene-1-sulfonate?
The InChIKey is GEJQHUBFCBUBBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h6H,3-5,7H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-ethylhex-2-ene-1-sulfonate?
sodium 2-ethylhex-2-ene-1-sulfonate has a molecular weight of 214.26 g/mol, XLogP of -1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylhex-2-ene-1-sulfonate is sourced from PubChem (CID 170848120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).