sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate

C16H31NaO5S — CID 23675909

IUPACsodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate
SMILESCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H32O5S.Na/c1-4-7-9-10-12-15(22(18,19)20)16(17)21-13-14(6-3)11-8-5-2;/h14-15H,4-13H2,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeySBPBSOBHPJTNLV-UHFFFAOYSA-M
MW358.48 g/mol
LogP0.63
Rot. Bonds13

About sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate

sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate (PubChem CID 23675909) has the molecular formula C16H31NaO5S and a molecular weight of 358.48 g/mol. Its IUPAC name is sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate
PubChem CID23675909
Molecular FormulaC16H31NaO5S
Molecular Weight358.48 g/mol
Exact Mass358.18
IUPAC Namesodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate
SMILESCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H32O5S.Na/c1-4-7-9-10-12-15(22(18,19)20)16(17)21-13-14(6-3)11-8-5-2;/h14-15H,4-13H2,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeySBPBSOBHPJTNLV-UHFFFAOYSA-M
XLogP0.63
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate?
The IUPAC name of sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate (CID 23675909) is sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate?
The canonical SMILES for sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate is CCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate?
The InChIKey is SBPBSOBHPJTNLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O5S.Na/c1-4-7-9-10-12-15(22(18,19)20)16(17)21-13-14(6-3)11-8-5-2;/h14-15H,4-13H2,1-3H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate?
sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate has a molecular weight of 358.48 g/mol, XLogP of 0.63, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-ethylhexoxy)-1-oxooctane-2-sulfonate is sourced from PubChem (CID 23675909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).