sodium 2-cyanoethanesulfonate

C3H4NNaO3S — CID 23680276

IUPACsodium 2-cyanoethanesulfonate
SMILESN#CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5NO3S.Na/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1
InChIKeyOUBHSSAWQNSXCU-UHFFFAOYSA-M
MW157.13 g/mol
LogP-3.55
Rot. Bonds2

About sodium 2-cyanoethanesulfonate

sodium 2-cyanoethanesulfonate (PubChem CID 23680276) has the molecular formula C3H4NNaO3S and a molecular weight of 157.13 g/mol. Its IUPAC name is sodium 2-cyanoethanesulfonate.

Molecular Properties

Compound Namesodium 2-cyanoethanesulfonate
PubChem CID23680276
Molecular FormulaC3H4NNaO3S
Molecular Weight157.13 g/mol
Exact Mass156.98
IUPAC Namesodium 2-cyanoethanesulfonate
SMILESN#CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5NO3S.Na/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1
InChIKeyOUBHSSAWQNSXCU-UHFFFAOYSA-M
XLogP-3.55
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-3.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-cyanoethanesulfonate?
The IUPAC name of sodium 2-cyanoethanesulfonate (CID 23680276) is sodium 2-cyanoethanesulfonate.
What is the SMILES notation for sodium 2-cyanoethanesulfonate?
The canonical SMILES for sodium 2-cyanoethanesulfonate is N#CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-cyanoethanesulfonate?
The InChIKey is OUBHSSAWQNSXCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO3S.Na/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-cyanoethanesulfonate?
sodium 2-cyanoethanesulfonate has a molecular weight of 157.13 g/mol, XLogP of -3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyanoethanesulfonate is sourced from PubChem (CID 23680276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).