dialuminum;tris(methanedisulfonate)

C3H6Al2O18S6 — CID 76967616

IUPACdialuminum;tris(methanedisulfonate)
SMILESO=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6
InChIKeyNMTQHSJCFMAVNA-UHFFFAOYSA-H
MW576.43 g/mol
LogP-6.66
Rot. Bonds6

About dialuminum;tris(methanedisulfonate)

dialuminum;tris(methanedisulfonate) (PubChem CID 76967616) has the molecular formula C3H6Al2O18S6 and a molecular weight of 576.43 g/mol. Its IUPAC name is dialuminum;tris(methanedisulfonate).

Molecular Properties

Compound Namedialuminum;tris(methanedisulfonate)
PubChem CID76967616
Molecular FormulaC3H6Al2O18S6
Molecular Weight576.43 g/mol
Exact Mass575.75
IUPAC Namedialuminum;tris(methanedisulfonate)
SMILESO=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6
InChIKeyNMTQHSJCFMAVNA-UHFFFAOYSA-H
XLogP-6.66
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.43
LogP ≤ 5-6.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

aluminum;lithium;sulfate
CID 23446975
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dilithium;ethane-1,2-disulfonate
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disodium;decane-1,10-disulfonate
CID 87519177
dialuminum;trisulfate;tetrahydrate
CID 169423459
cesium;chromium(3+);disulfate
CID 14228611
aluminum;gadolinium(3+);trisulfate
CID 159047443
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
azanium;cesium;sulfate
CID 19710911
cesium;manganese(3+);disulfate
CID 22613969
dialuminum;azane;trisulfate
CID 162155336
CID 172807772
CID 172807772

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(methanedisulfonate)?
The IUPAC name of dialuminum;tris(methanedisulfonate) (CID 76967616) is dialuminum;tris(methanedisulfonate).
What is the SMILES notation for dialuminum;tris(methanedisulfonate)?
The canonical SMILES for dialuminum;tris(methanedisulfonate) is O=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].O=S(=O)([O-])CS(=O)(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(methanedisulfonate)?
The InChIKey is NMTQHSJCFMAVNA-UHFFFAOYSA-H. The full InChI is InChI=1S/3CH4O6S2.2Al/c3*2-8(3,4)1-9(5,6)7;;/h3*1H2,(H,2,3,4)(H,5,6,7);;/q;;;2*+3/p-6.
What are the key properties of dialuminum;tris(methanedisulfonate)?
dialuminum;tris(methanedisulfonate) has a molecular weight of 576.43 g/mol, XLogP of -6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(methanedisulfonate) is sourced from PubChem (CID 76967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).