sodium 2-ethoxyethanesulfonate

C4H9NaO4S — CID 112705101

IUPACsodium 2-ethoxyethanesulfonate
SMILESCCOCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-8-3-4-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyGSWVUHMEGMLGAR-UHFFFAOYSA-M
MW176.17 g/mol
LogP-3.43
Rot. Bonds4

About sodium 2-ethoxyethanesulfonate

sodium 2-ethoxyethanesulfonate (PubChem CID 112705101) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium 2-ethoxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-ethoxyethanesulfonate
PubChem CID112705101
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium 2-ethoxyethanesulfonate
SMILESCCOCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-8-3-4-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyGSWVUHMEGMLGAR-UHFFFAOYSA-M
XLogP-3.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxyethanesulfonate?
The IUPAC name of sodium 2-ethoxyethanesulfonate (CID 112705101) is sodium 2-ethoxyethanesulfonate.
What is the SMILES notation for sodium 2-ethoxyethanesulfonate?
The canonical SMILES for sodium 2-ethoxyethanesulfonate is CCOCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethoxyethanesulfonate?
The InChIKey is GSWVUHMEGMLGAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c1-2-8-3-4-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-ethoxyethanesulfonate?
sodium 2-ethoxyethanesulfonate has a molecular weight of 176.17 g/mol, XLogP of -3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxyethanesulfonate is sourced from PubChem (CID 112705101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).