sodium 2-dodecoxysulfonylacetate

C14H27NaO5S — CID 23719514

IUPACsodium 2-dodecoxysulfonylacetate
SMILESCCCCCCCCCCCCOS(=O)(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyUGBUFOHUUUBCTB-UHFFFAOYSA-M
MW330.42 g/mol
LogP-0.99
Rot. Bonds14

About sodium 2-dodecoxysulfonylacetate

sodium 2-dodecoxysulfonylacetate (PubChem CID 23719514) has the molecular formula C14H27NaO5S and a molecular weight of 330.42 g/mol. Its IUPAC name is sodium 2-dodecoxysulfonylacetate.

Molecular Properties

Compound Namesodium 2-dodecoxysulfonylacetate
PubChem CID23719514
Molecular FormulaC14H27NaO5S
Molecular Weight330.42 g/mol
Exact Mass330.15
IUPAC Namesodium 2-dodecoxysulfonylacetate
SMILESCCCCCCCCCCCCOS(=O)(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyUGBUFOHUUUBCTB-UHFFFAOYSA-M
XLogP-0.99
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 5-0.99
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_1', 'substructure': 'N/A'}

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Related Compounds

disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
pentyl ethanesulfonate
CID 19609002
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
sodium tetradecyl sulfate
CID 23665770
sodium pentadecyl sulfate
CID 23700089
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium;1-decoxydecane;acetate
CID 154928791
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecoxysulfonylacetate?
The IUPAC name of sodium 2-dodecoxysulfonylacetate (CID 23719514) is sodium 2-dodecoxysulfonylacetate.
What is the SMILES notation for sodium 2-dodecoxysulfonylacetate?
The canonical SMILES for sodium 2-dodecoxysulfonylacetate is CCCCCCCCCCCCOS(=O)(=O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecoxysulfonylacetate?
The InChIKey is UGBUFOHUUUBCTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(17,18)13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-dodecoxysulfonylacetate?
sodium 2-dodecoxysulfonylacetate has a molecular weight of 330.42 g/mol, XLogP of -0.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecoxysulfonylacetate is sourced from PubChem (CID 23719514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).