CID 88853027

C3H8BaO6S2 — CID 88853027

IUPAC—
SMILESO=S(=O)(O)CCCS(=O)(=O)O.[Ba]
InChIInChI=1S/C3H8O6S2.Ba/c4-10(5,6)2-1-3-11(7,8)9;/h1-3H2,(H,4,5,6)(H,7,8,9);
InChIKeyMQQOUTJTEIVFIZ-UHFFFAOYSA-N
MW341.55 g/mol
LogP-1.23
Rot. Bonds4

About CID 88853027

CID 88853027 (PubChem CID 88853027) has the molecular formula C3H8BaO6S2 and a molecular weight of 341.55 g/mol.

Molecular Properties

Compound NameCID 88853027
PubChem CID88853027
Molecular FormulaC3H8BaO6S2
Molecular Weight341.55 g/mol
Exact Mass341.88
IUPAC Name—
SMILESO=S(=O)(O)CCCS(=O)(=O)O.[Ba]
InChIInChI=1S/C3H8O6S2.Ba/c4-10(5,6)2-1-3-11(7,8)9;/h1-3H2,(H,4,5,6)(H,7,8,9);
InChIKeyMQQOUTJTEIVFIZ-UHFFFAOYSA-N
XLogP-1.23
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octane-1,8-disulfonic acid
CID 18172926
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
CID 175797293
CID 175797293
ethane-1,2-disulfonic acid;methane
CID 161397392
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
butane-1-sulfonic acid;sulfane
CID 174687882
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907

Frequently Asked Questions

What is the IUPAC name of CID 88853027?
The IUPAC name of CID 88853027 (CID 88853027) is not available.
What is the SMILES notation for CID 88853027?
The canonical SMILES for CID 88853027 is O=S(=O)(O)CCCS(=O)(=O)O.[Ba].
What is the InChIKey of CID 88853027?
The InChIKey is MQQOUTJTEIVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O6S2.Ba/c4-10(5,6)2-1-3-11(7,8)9;/h1-3H2,(H,4,5,6)(H,7,8,9);.
What are the key properties of CID 88853027?
CID 88853027 has a molecular weight of 341.55 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88853027 is sourced from PubChem (CID 88853027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).