methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium

C14H14O3SY-2 — CID 58427650

IUPACmethylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium
SMILESCc1cc[c-]cc1.Cc1cc[c-]cc1S(=O)(=O)O.[Y]
InChIInChI=1S/C7H7O3S.C7H7.Y/c1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7;/h2,4-5H,1H3,(H,8,9,10);3-6H,1H3;/q2*-1;
InChIKeyXWXOEIUDUVYJAY-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.83
Rot. Bonds1

About methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium

methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium (PubChem CID 58427650) has the molecular formula C14H14O3SY-2 and a molecular weight of 351.24 g/mol. Its IUPAC name is methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium.

Molecular Properties

Compound Namemethylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium
PubChem CID58427650
Molecular FormulaC14H14O3SY-2
Molecular Weight351.24 g/mol
Exact Mass350.97
IUPAC Namemethylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium
SMILESCc1cc[c-]cc1.Cc1cc[c-]cc1S(=O)(=O)O.[Y]
InChIInChI=1S/C7H7O3S.C7H7.Y/c1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7;/h2,4-5H,1H3,(H,8,9,10);3-6H,1H3;/q2*-1;
InChIKeyXWXOEIUDUVYJAY-UHFFFAOYSA-N
XLogP2.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium?
The IUPAC name of methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium (CID 58427650) is methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium.
What is the SMILES notation for methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium?
The canonical SMILES for methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium is Cc1cc[c-]cc1.Cc1cc[c-]cc1S(=O)(=O)O.[Y].
What is the InChIKey of methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium?
The InChIKey is XWXOEIUDUVYJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O3S.C7H7.Y/c1-6-4-2-3-5-7(6)11(8,9)10;1-7-5-3-2-4-6-7;/h2,4-5H,1H3,(H,8,9,10);3-6H,1H3;/q2*-1;.
What are the key properties of methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium?
methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium has a molecular weight of 351.24 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene;2-methylbenzene-5-ide-1-sulfonic acid;yttrium is sourced from PubChem (CID 58427650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).