sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate

C13H25NaO5S — CID 20648049

IUPACsodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate
SMILESCCCCC(CC)COC(=O)CC(CC)SOO[O-].[Na+]
InChIInChI=1S/C13H26O5S.Na/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15;/h11-12,15H,4-10H2,1-3H3;/q;+1/p-1
InChIKeyYFDHOEZDBPLCHP-UHFFFAOYSA-M
MW316.40 g/mol
LogP-0.21
Rot. Bonds12

About sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate

sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate (PubChem CID 20648049) has the molecular formula C13H25NaO5S and a molecular weight of 316.40 g/mol. Its IUPAC name is sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate.

Molecular Properties

Compound Namesodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate
PubChem CID20648049
Molecular FormulaC13H25NaO5S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Namesodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate
SMILESCCCCC(CC)COC(=O)CC(CC)SOO[O-].[Na+]
InChIInChI=1S/C13H26O5S.Na/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15;/h11-12,15H,4-10H2,1-3H3;/q;+1/p-1
InChIKeyYFDHOEZDBPLCHP-UHFFFAOYSA-M
XLogP-0.21
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-hexylundecanoate
CID 23148711
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
CID 91827006
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
CID 59079319
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
2-ethylhexyl 6-aminohexanoate
CID 61302097

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate?
The IUPAC name of sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate (CID 20648049) is sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate.
What is the SMILES notation for sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate?
The canonical SMILES for sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate is CCCCC(CC)COC(=O)CC(CC)SOO[O-].[Na+].
What is the InChIKey of sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate?
The InChIKey is YFDHOEZDBPLCHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O5S.Na/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15;/h11-12,15H,4-10H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate?
sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate has a molecular weight of 316.40 g/mol, XLogP of -0.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate is sourced from PubChem (CID 20648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).