sodium 2-(2-ethylhexylamino)ethanesulfonate

C10H22NNaO3S — CID 23662637

IUPACsodium 2-(2-ethylhexylamino)ethanesulfonate
SMILESCCCCC(CC)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H23NO3S.Na/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14;/h10-11H,3-9H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyQBSWOJHMHBPQTR-UHFFFAOYSA-M
MW259.35 g/mol
LogP-1.66
Rot. Bonds9

About sodium 2-(2-ethylhexylamino)ethanesulfonate

sodium 2-(2-ethylhexylamino)ethanesulfonate (PubChem CID 23662637) has the molecular formula C10H22NNaO3S and a molecular weight of 259.35 g/mol. Its IUPAC name is sodium 2-(2-ethylhexylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-ethylhexylamino)ethanesulfonate
PubChem CID23662637
Molecular FormulaC10H22NNaO3S
Molecular Weight259.35 g/mol
Exact Mass259.12
IUPAC Namesodium 2-(2-ethylhexylamino)ethanesulfonate
SMILESCCCCC(CC)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H23NO3S.Na/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14;/h10-11H,3-9H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyQBSWOJHMHBPQTR-UHFFFAOYSA-M
XLogP-1.66
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-ethylhexylamino)ethanesulfonate?
The IUPAC name of sodium 2-(2-ethylhexylamino)ethanesulfonate (CID 23662637) is sodium 2-(2-ethylhexylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-ethylhexylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(2-ethylhexylamino)ethanesulfonate is CCCCC(CC)CNCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-ethylhexylamino)ethanesulfonate?
The InChIKey is QBSWOJHMHBPQTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23NO3S.Na/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14;/h10-11H,3-9H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(2-ethylhexylamino)ethanesulfonate?
sodium 2-(2-ethylhexylamino)ethanesulfonate has a molecular weight of 259.35 g/mol, XLogP of -1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-ethylhexylamino)ethanesulfonate is sourced from PubChem (CID 23662637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).