sodium (E)-2-ethylhex-1-ene-1-sulfonate

C8H15NaO3S — CID 23665573

IUPACsodium (E)-2-ethylhex-1-ene-1-sulfonate
SMILESCCCC/C(=C/S(=O)(=O)[O-])CC.[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h7H,3-6H2,1-2H3,(H,9,10,11);/q;+1/p-1/b8-7+;
InChIKeyIXYACKYHUWCLAM-USRGLUTNSA-M
MW214.26 g/mol
LogP-0.98
Rot. Bonds5

About sodium (E)-2-ethylhex-1-ene-1-sulfonate

sodium (E)-2-ethylhex-1-ene-1-sulfonate (PubChem CID 23665573) has the molecular formula C8H15NaO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is sodium (E)-2-ethylhex-1-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-2-ethylhex-1-ene-1-sulfonate
PubChem CID23665573
Molecular FormulaC8H15NaO3S
Molecular Weight214.26 g/mol
Exact Mass214.06
IUPAC Namesodium (E)-2-ethylhex-1-ene-1-sulfonate
SMILESCCCC/C(=C/S(=O)(=O)[O-])CC.[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h7H,3-6H2,1-2H3,(H,9,10,11);/q;+1/p-1/b8-7+;
InChIKeyIXYACKYHUWCLAM-USRGLUTNSA-M
XLogP-0.98
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 ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylhept-2-enal
CID 3746606
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
3-ethylnon-3-en-5-one
CID 14567344
disodium;hexadecanoyl hexadecanoate;sulfate
CID 175257807
3-ethyl-N,N-dimethylhept-2-enamide
CID 71421638
5-ethyltetradec-5-ene
CID 54129215
1-[(E)-2-ethylhex-1-enyl]piperidine
CID 90470845
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
(Z)-4-ethyl-2-methylideneoct-3-en-1-ol
CID 10975891
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-ethylhex-1-ene-1-sulfonate?
The IUPAC name of sodium (E)-2-ethylhex-1-ene-1-sulfonate (CID 23665573) is sodium (E)-2-ethylhex-1-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-2-ethylhex-1-ene-1-sulfonate?
The canonical SMILES for sodium (E)-2-ethylhex-1-ene-1-sulfonate is CCCC/C(=C/S(=O)(=O)[O-])CC.[Na+].
What is the InChIKey of sodium (E)-2-ethylhex-1-ene-1-sulfonate?
The InChIKey is IXYACKYHUWCLAM-USRGLUTNSA-M. The full InChI is InChI=1S/C8H16O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h7H,3-6H2,1-2H3,(H,9,10,11);/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-2-ethylhex-1-ene-1-sulfonate?
sodium (E)-2-ethylhex-1-ene-1-sulfonate has a molecular weight of 214.26 g/mol, XLogP of -0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-ethylhex-1-ene-1-sulfonate is sourced from PubChem (CID 23665573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).