barium(2+);methanedisulfonic acid

CH4BaO6S2+2 — CID 54611525

IUPACbarium(2+);methanedisulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)O.[Ba+2]
InChIInChI=1S/CH4O6S2.Ba/c2-8(3,4)1-9(5,6)7;/h1H2,(H,2,3,4)(H,5,6,7);/q;+2
InChIKeyAUZHGKYBPSSMEA-UHFFFAOYSA-N
MW313.50 g/mol
LogP-1.66
Rot. Bonds2

About barium(2+);methanedisulfonic acid

barium(2+);methanedisulfonic acid (PubChem CID 54611525) has the molecular formula CH4BaO6S2+2 and a molecular weight of 313.50 g/mol. Its IUPAC name is barium(2+);methanedisulfonic acid.

Molecular Properties

Compound Namebarium(2+);methanedisulfonic acid
PubChem CID54611525
Molecular FormulaCH4BaO6S2+2
Molecular Weight313.50 g/mol
Exact Mass313.85
IUPAC Namebarium(2+);methanedisulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)O.[Ba+2]
InChIInChI=1S/CH4O6S2.Ba/c2-8(3,4)1-9(5,6)7;/h1H2,(H,2,3,4)(H,5,6,7);/q;+2
InChIKeyAUZHGKYBPSSMEA-UHFFFAOYSA-N
XLogP-1.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze barium(2+);methanedisulfonic acid 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

CID 131856458
CID 131856458
copper;methanedisulfonic acid
CID 88584534
magnesium;sodium;hydride;methanedisulfonic acid
CID 174744552
lithium;difluoroborinate;methanedisulfonic acid
CID 175553813
methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate
CID 160572260
(barium(2+));sulfuric acid
CID 173434226
sulfomethylsulfonylformic acid
CID 90953311
octane-1,8-disulfonic acid
CID 18172926
hydroxymethanesulfonic acid
CID 6411
hydroxymethanesulfonic acid
CID 162227916
phosphanyloxysulfonylmethanesulfonic acid
CID 122479772
ethanesulfonic acid;formic acid
CID 87503053

Frequently Asked Questions

What is the IUPAC name of barium(2+);methanedisulfonic acid?
The IUPAC name of barium(2+);methanedisulfonic acid (CID 54611525) is barium(2+);methanedisulfonic acid.
What is the SMILES notation for barium(2+);methanedisulfonic acid?
The canonical SMILES for barium(2+);methanedisulfonic acid is O=S(=O)(O)CS(=O)(=O)O.[Ba+2].
What is the InChIKey of barium(2+);methanedisulfonic acid?
The InChIKey is AUZHGKYBPSSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4O6S2.Ba/c2-8(3,4)1-9(5,6)7;/h1H2,(H,2,3,4)(H,5,6,7);/q;+2.
What are the key properties of barium(2+);methanedisulfonic acid?
barium(2+);methanedisulfonic acid has a molecular weight of 313.50 g/mol, XLogP of -1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);methanedisulfonic acid is sourced from PubChem (CID 54611525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).