sodium 2-dodecanoyloxyethanesulfonate

C14H27NaO5S — CID 23668826

IUPACsodium 2-dodecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyBRMSVEGRHOZCAM-UHFFFAOYSA-M
MW330.42 g/mol
LogP-0.00
Rot. Bonds13

About sodium 2-dodecanoyloxyethanesulfonate

sodium 2-dodecanoyloxyethanesulfonate (PubChem CID 23668826) has the molecular formula C14H27NaO5S and a molecular weight of 330.42 g/mol. Its IUPAC name is sodium 2-dodecanoyloxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-dodecanoyloxyethanesulfonate
PubChem CID23668826
Molecular FormulaC14H27NaO5S
Molecular Weight330.42 g/mol
Exact Mass330.15
IUPAC Namesodium 2-dodecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyBRMSVEGRHOZCAM-UHFFFAOYSA-M
XLogP-0.00
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 5-0.00
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 2-dodecanoyloxyethanesulfonate?
The IUPAC name of sodium 2-dodecanoyloxyethanesulfonate (CID 23668826) is sodium 2-dodecanoyloxyethanesulfonate.
What is the SMILES notation for sodium 2-dodecanoyloxyethanesulfonate?
The canonical SMILES for sodium 2-dodecanoyloxyethanesulfonate is CCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecanoyloxyethanesulfonate?
The InChIKey is BRMSVEGRHOZCAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-dodecanoyloxyethanesulfonate?
sodium 2-dodecanoyloxyethanesulfonate has a molecular weight of 330.42 g/mol, XLogP of -0.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecanoyloxyethanesulfonate is sourced from PubChem (CID 23668826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).