2-cyanobutane-2-sulfonic acid

C5H9NO3S — CID 154239244

IUPAC2-cyanobutane-2-sulfonic acid
SMILESCCC(C)(C#N)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S/c1-3-5(2,4-6)10(7,8)9/h3H2,1-2H3,(H,7,8,9)
InChIKeyQJGYQXQLYFJSEH-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.57
Rot. Bonds2

About 2-cyanobutane-2-sulfonic acid

2-cyanobutane-2-sulfonic acid (PubChem CID 154239244) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-cyanobutane-2-sulfonic acid.

Molecular Properties

Compound Name2-cyanobutane-2-sulfonic acid
PubChem CID154239244
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-cyanobutane-2-sulfonic acid
SMILESCCC(C)(C#N)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S/c1-3-5(2,4-6)10(7,8)9/h3H2,1-2H3,(H,7,8,9)
InChIKeyQJGYQXQLYFJSEH-UHFFFAOYSA-N
XLogP0.57
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-cyanobutane-2-sulfonic acid?
The IUPAC name of 2-cyanobutane-2-sulfonic acid (CID 154239244) is 2-cyanobutane-2-sulfonic acid.
What is the SMILES notation for 2-cyanobutane-2-sulfonic acid?
The canonical SMILES for 2-cyanobutane-2-sulfonic acid is CCC(C)(C#N)S(=O)(=O)O.
What is the InChIKey of 2-cyanobutane-2-sulfonic acid?
The InChIKey is QJGYQXQLYFJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3-5(2,4-6)10(7,8)9/h3H2,1-2H3,(H,7,8,9).
What are the key properties of 2-cyanobutane-2-sulfonic acid?
2-cyanobutane-2-sulfonic acid has a molecular weight of 163.20 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobutane-2-sulfonic acid is sourced from PubChem (CID 154239244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).