sodium 5-ethoxy-5-oxopentane-1-sulfonate

C7H13NaO5S — CID 23703548

IUPACsodium 5-ethoxy-5-oxopentane-1-sulfonate
SMILESCCOC(=O)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O5S.Na/c1-2-12-7(8)5-3-4-6-13(9,10)11;/h2-6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyYVAWOYGWYLHJIM-UHFFFAOYSA-M
MW232.23 g/mol
LogP-2.73
Rot. Bonds6

About sodium 5-ethoxy-5-oxopentane-1-sulfonate

sodium 5-ethoxy-5-oxopentane-1-sulfonate (PubChem CID 23703548) has the molecular formula C7H13NaO5S and a molecular weight of 232.23 g/mol. Its IUPAC name is sodium 5-ethoxy-5-oxopentane-1-sulfonate.

Molecular Properties

Compound Namesodium 5-ethoxy-5-oxopentane-1-sulfonate
PubChem CID23703548
Molecular FormulaC7H13NaO5S
Molecular Weight232.23 g/mol
Exact Mass232.04
IUPAC Namesodium 5-ethoxy-5-oxopentane-1-sulfonate
SMILESCCOC(=O)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O5S.Na/c1-2-12-7(8)5-3-4-6-13(9,10)11;/h2-6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyYVAWOYGWYLHJIM-UHFFFAOYSA-M
XLogP-2.73
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-2.73
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

4-octanoyloxybutane-1-sulfonate
CID 140615813
diethyl hexanedioate
CID 160747628
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl icosanedioate
CID 5058538
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
ethyl 4-sulfamoylbutanoate
CID 61374945
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethoxy-5-oxopentane-1-sulfonate?
The IUPAC name of sodium 5-ethoxy-5-oxopentane-1-sulfonate (CID 23703548) is sodium 5-ethoxy-5-oxopentane-1-sulfonate.
What is the SMILES notation for sodium 5-ethoxy-5-oxopentane-1-sulfonate?
The canonical SMILES for sodium 5-ethoxy-5-oxopentane-1-sulfonate is CCOC(=O)CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-ethoxy-5-oxopentane-1-sulfonate?
The InChIKey is YVAWOYGWYLHJIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O5S.Na/c1-2-12-7(8)5-3-4-6-13(9,10)11;/h2-6H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 5-ethoxy-5-oxopentane-1-sulfonate?
sodium 5-ethoxy-5-oxopentane-1-sulfonate has a molecular weight of 232.23 g/mol, XLogP of -2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethoxy-5-oxopentane-1-sulfonate is sourced from PubChem (CID 23703548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).