sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate

C24H49NaO5S — CID 153455572

IUPACsodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H50O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-23-29-21-18-19-24-30(25,26)27;/h2-24H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyQBAAVNZKEYQZJM-UHFFFAOYSA-M
MW472.71 g/mol
LogP3.61
Rot. Bonds25

About sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate

sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate (PubChem CID 153455572) has the molecular formula C24H49NaO5S and a molecular weight of 472.71 g/mol. Its IUPAC name is sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
PubChem CID153455572
Molecular FormulaC24H49NaO5S
Molecular Weight472.71 g/mol
Exact Mass472.32
IUPAC Namesodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C24H50O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-23-29-21-18-19-24-30(25,26)27;/h2-24H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyQBAAVNZKEYQZJM-UHFFFAOYSA-M
XLogP3.61
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 53.61
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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Related Compounds

sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
silver decane-1-sulfonate
CID 18615614
silver pentadecane-1-sulfonate
CID 102573896
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
sodium 4-ethoxybutane-1-sulfonate
CID 58922096
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate?
The IUPAC name of sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate (CID 153455572) is sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate?
The canonical SMILES for sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate is CCCCCCCCCCCCCCCCCCOCCOCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate?
The InChIKey is QBAAVNZKEYQZJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H50O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-23-29-21-18-19-24-30(25,26)27;/h2-24H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate?
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate has a molecular weight of 472.71 g/mol, XLogP of 3.61, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate is sourced from PubChem (CID 153455572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).