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'}

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Related Compounds

potassium 1-(2-methylidenehexadecanoylamino)propane-1-sulfonate
CID 141282475
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
CID 23708288
N-(1-chloropropyl)-2-methylprop-2-enamide
CID 23228242
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
potassium (2S)-4-hydroxy-2-(2-methylprop-2-enoylamino)-4-oxobutanoate
CID 122612104
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174106634
N-[1-(diethylamino)-2,2-dimethylpropyl]-2-methylprop-2-enamide
CID 139776232

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).