potassium 1-chloropropane-1-sulfonate

C3H6ClKO3S — CID 175448780

IUPACpotassium 1-chloropropane-1-sulfonate
SMILESCCC(Cl)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C3H7ClO3S.K/c1-2-3(4)8(5,6)7;/h3H,2H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyXGTNODPOILRYKY-UHFFFAOYSA-M
MW196.70 g/mol
LogP-2.49
Rot. Bonds2

About potassium 1-chloropropane-1-sulfonate

potassium 1-chloropropane-1-sulfonate (PubChem CID 175448780) has the molecular formula C3H6ClKO3S and a molecular weight of 196.70 g/mol. Its IUPAC name is potassium 1-chloropropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1-chloropropane-1-sulfonate
PubChem CID175448780
Molecular FormulaC3H6ClKO3S
Molecular Weight196.70 g/mol
Exact Mass195.94
IUPAC Namepotassium 1-chloropropane-1-sulfonate
SMILESCCC(Cl)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C3H7ClO3S.K/c1-2-3(4)8(5,6)7;/h3H,2H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyXGTNODPOILRYKY-UHFFFAOYSA-M
XLogP-2.49
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 1-chloropropane-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

Related Compounds

potassium ethyl-oxido-oxo-sulfanylidene-λ6-sulfane
CID 23671444
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
beryllium;potassium;sulfate
CID 20841736
potassium 1-(ethylamino)ethanesulfonate
CID 141340659
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
CID 23699056
1-chloro-1-(1-chlorobutylsulfonyl)butane
CID 88536433
copper(1+);ethanesulfonate
CID 175365539
ethanesulfonate;ruthenium(3+)
CID 139771626
potassium 1-sulfanylethanesulfonate
CID 87974378
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
1-chloro-1-ethylsulfonylbutane
CID 90481892

Frequently Asked Questions

What is the IUPAC name of potassium 1-chloropropane-1-sulfonate?
The IUPAC name of potassium 1-chloropropane-1-sulfonate (CID 175448780) is potassium 1-chloropropane-1-sulfonate.
What is the SMILES notation for potassium 1-chloropropane-1-sulfonate?
The canonical SMILES for potassium 1-chloropropane-1-sulfonate is CCC(Cl)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-chloropropane-1-sulfonate?
The InChIKey is XGTNODPOILRYKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO3S.K/c1-2-3(4)8(5,6)7;/h3H,2H2,1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of potassium 1-chloropropane-1-sulfonate?
potassium 1-chloropropane-1-sulfonate has a molecular weight of 196.70 g/mol, XLogP of -2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-chloropropane-1-sulfonate is sourced from PubChem (CID 175448780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).