calcium chloromethanesulfonate

C2H4CaCl2O6S2 — CID 88795152

IUPACcalcium chloromethanesulfonate
SMILESO=S(=O)([O-])CCl.O=S(=O)([O-])CCl.[Ca+2]
InChIInChI=1S/2CH3ClO3S.Ca/c2*2-1-6(3,4)5;/h2*1H2,(H,3,4,5);/q;;+2/p-2
InChIKeyMBRFXWLDNCUGJI-UHFFFAOYSA-L
MW299.17 g/mol
LogP-0.93
Rot. Bonds2

About calcium chloromethanesulfonate

calcium chloromethanesulfonate (PubChem CID 88795152) has the molecular formula C2H4CaCl2O6S2 and a molecular weight of 299.17 g/mol. Its IUPAC name is calcium chloromethanesulfonate.

Molecular Properties

Compound Namecalcium chloromethanesulfonate
PubChem CID88795152
Molecular FormulaC2H4CaCl2O6S2
Molecular Weight299.17 g/mol
Exact Mass297.85
IUPAC Namecalcium chloromethanesulfonate
SMILESO=S(=O)([O-])CCl.O=S(=O)([O-])CCl.[Ca+2]
InChIInChI=1S/2CH3ClO3S.Ca/c2*2-1-6(3,4)5;/h2*1H2,(H,3,4,5);/q;;+2/p-2
InChIKeyMBRFXWLDNCUGJI-UHFFFAOYSA-L
XLogP-0.93
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium chloromethanesulfonate 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

molybdenum trisulfate
CID 23513550
dicalcium;sulfate
CID 23431966
dilithium;ethane-1,2-disulfonate
CID 87246309
calcium;sulfate;heptahydrate
CID 140700884
hydrazine sulfate
CID 10103185
azanium;cesium;sulfate
CID 19710911
CID 172807772
CID 172807772
beryllium;potassium;sulfate
CID 20841736
calcium;nickel(2+);dihydroxide;sulfate
CID 174314287
cesium;manganese(3+);disulfate
CID 22613969
cesium;chromium(3+);disulfate
CID 14228611
calcium;copper;sulfate
CID 173106977

Frequently Asked Questions

What is the IUPAC name of calcium chloromethanesulfonate?
The IUPAC name of calcium chloromethanesulfonate (CID 88795152) is calcium chloromethanesulfonate.
What is the SMILES notation for calcium chloromethanesulfonate?
The canonical SMILES for calcium chloromethanesulfonate is O=S(=O)([O-])CCl.O=S(=O)([O-])CCl.[Ca+2].
What is the InChIKey of calcium chloromethanesulfonate?
The InChIKey is MBRFXWLDNCUGJI-UHFFFAOYSA-L. The full InChI is InChI=1S/2CH3ClO3S.Ca/c2*2-1-6(3,4)5;/h2*1H2,(H,3,4,5);/q;;+2/p-2.
What are the key properties of calcium chloromethanesulfonate?
calcium chloromethanesulfonate has a molecular weight of 299.17 g/mol, XLogP of -0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium chloromethanesulfonate is sourced from PubChem (CID 88795152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).