sodium 3-cyanobutane-2-sulfonate

C5H8NNaO3S — CID 88548842

IUPACsodium 3-cyanobutane-2-sulfonate
SMILESCC(C#N)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-4(3-6)5(2)10(7,8)9;/h4-5H,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyPEAQLOYBSJZTQM-UHFFFAOYSA-M
MW185.18 g/mol
LogP-2.92
Rot. Bonds2

About sodium 3-cyanobutane-2-sulfonate

sodium 3-cyanobutane-2-sulfonate (PubChem CID 88548842) has the molecular formula C5H8NNaO3S and a molecular weight of 185.18 g/mol. Its IUPAC name is sodium 3-cyanobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-cyanobutane-2-sulfonate
PubChem CID88548842
Molecular FormulaC5H8NNaO3S
Molecular Weight185.18 g/mol
Exact Mass185.01
IUPAC Namesodium 3-cyanobutane-2-sulfonate
SMILESCC(C#N)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H9NO3S.Na/c1-4(3-6)5(2)10(7,8)9;/h4-5H,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyPEAQLOYBSJZTQM-UHFFFAOYSA-M
XLogP-2.92
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-2.92
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 3-cyanobutane-2-sulfonate?
The IUPAC name of sodium 3-cyanobutane-2-sulfonate (CID 88548842) is sodium 3-cyanobutane-2-sulfonate.
What is the SMILES notation for sodium 3-cyanobutane-2-sulfonate?
The canonical SMILES for sodium 3-cyanobutane-2-sulfonate is CC(C#N)C(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-cyanobutane-2-sulfonate?
The InChIKey is PEAQLOYBSJZTQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO3S.Na/c1-4(3-6)5(2)10(7,8)9;/h4-5H,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3-cyanobutane-2-sulfonate?
sodium 3-cyanobutane-2-sulfonate has a molecular weight of 185.18 g/mol, XLogP of -2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyanobutane-2-sulfonate is sourced from PubChem (CID 88548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).