potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate

C7H12KNO4S — CID 87553000

IUPACpotassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
SMILESC=C(C)C(=O)NC(CC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13NO4S.K/c1-4-6(13(10,11)12)8-7(9)5(2)3;/h6H,2,4H2,1,3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyKYCJOCVSNDFLNH-UHFFFAOYSA-M
MW245.34 g/mol
LogP-3.04
Rot. Bonds4

About potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate

potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate (PubChem CID 87553000) has the molecular formula C7H12KNO4S and a molecular weight of 245.34 g/mol. Its IUPAC name is potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
PubChem CID87553000
Molecular FormulaC7H12KNO4S
Molecular Weight245.34 g/mol
Exact Mass245.01
IUPAC Namepotassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
SMILESC=C(C)C(=O)NC(CC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13NO4S.K/c1-4-6(13(10,11)12)8-7(9)5(2)3;/h6H,2,4H2,1,3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyKYCJOCVSNDFLNH-UHFFFAOYSA-M
XLogP-3.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate (CID 87553000) is potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate is C=C(C)C(=O)NC(CC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The InChIKey is KYCJOCVSNDFLNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.K/c1-4-6(13(10,11)12)8-7(9)5(2)3;/h6H,2,4H2,1,3H3,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate?
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate has a molecular weight of 245.34 g/mol, XLogP of -3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 87553000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).