CID 87129852

CH4CaO3S — CID 87129852

IUPAC—
SMILESCS(=O)(=O)O.[Ca]
InChIInChI=1S/CH4O3S.Ca/c1-5(2,3)4;/h1H3,(H,2,3,4);
InChIKeyKWUXWMAPDYIJDD-UHFFFAOYSA-N
MW136.19 g/mol
LogP-0.88
Rot. Bonds

About CID 87129852

CID 87129852 (PubChem CID 87129852) has the molecular formula CH4CaO3S and a molecular weight of 136.19 g/mol.

Molecular Properties

Compound NameCID 87129852
PubChem CID87129852
Molecular FormulaCH4CaO3S
Molecular Weight136.19 g/mol
Exact Mass135.95
IUPAC Name—
SMILESCS(=O)(=O)O.[Ca]
InChIInChI=1S/CH4O3S.Ca/c1-5(2,3)4;/h1H3,(H,2,3,4);
InChIKeyKWUXWMAPDYIJDD-UHFFFAOYSA-N
XLogP-0.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azane;methanesulfonic acid;hydrate
CID 141152760
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Frequently Asked Questions

What is the IUPAC name of CID 87129852?
The IUPAC name of CID 87129852 (CID 87129852) is not available.
What is the SMILES notation for CID 87129852?
The canonical SMILES for CID 87129852 is CS(=O)(=O)O.[Ca].
What is the InChIKey of CID 87129852?
The InChIKey is KWUXWMAPDYIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4O3S.Ca/c1-5(2,3)4;/h1H3,(H,2,3,4);.
What are the key properties of CID 87129852?
CID 87129852 has a molecular weight of 136.19 g/mol, XLogP of -0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87129852 is sourced from PubChem (CID 87129852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).