benzene;hydrogen sulfite;zirconium(2+)

C6H6O3SZr — CID 87348464

IUPACbenzene;hydrogen sulfite;zirconium(2+)
SMILESO=S([O-])O.[Zr+2].[c-]1ccccc1
InChIInChI=1S/C6H5.H2O3S.Zr/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H2,1,2,3);/q-1;;+2/p-1
InChIKeyKDXRPLQHGVKOTP-UHFFFAOYSA-M
MW249.40 g/mol
LogP0.82
Rot. Bonds

About benzene;hydrogen sulfite;zirconium(2+)

benzene;hydrogen sulfite;zirconium(2+) (PubChem CID 87348464) has the molecular formula C6H6O3SZr and a molecular weight of 249.40 g/mol. Its IUPAC name is benzene;hydrogen sulfite;zirconium(2+).

Molecular Properties

Compound Namebenzene;hydrogen sulfite;zirconium(2+)
PubChem CID87348464
Molecular FormulaC6H6O3SZr
Molecular Weight249.40 g/mol
Exact Mass247.91
IUPAC Namebenzene;hydrogen sulfite;zirconium(2+)
SMILESO=S([O-])O.[Zr+2].[c-]1ccccc1
InChIInChI=1S/C6H5.H2O3S.Zr/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H2,1,2,3);/q-1;;+2/p-1
InChIKeyKDXRPLQHGVKOTP-UHFFFAOYSA-M
XLogP0.82
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;hydrogen sulfite;zirconium(2+)?
The IUPAC name of benzene;hydrogen sulfite;zirconium(2+) (CID 87348464) is benzene;hydrogen sulfite;zirconium(2+).
What is the SMILES notation for benzene;hydrogen sulfite;zirconium(2+)?
The canonical SMILES for benzene;hydrogen sulfite;zirconium(2+) is O=S([O-])O.[Zr+2].[c-]1ccccc1.
What is the InChIKey of benzene;hydrogen sulfite;zirconium(2+)?
The InChIKey is KDXRPLQHGVKOTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5.H2O3S.Zr/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H2,1,2,3);/q-1;;+2/p-1.
What are the key properties of benzene;hydrogen sulfite;zirconium(2+)?
benzene;hydrogen sulfite;zirconium(2+) has a molecular weight of 249.40 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hydrogen sulfite;zirconium(2+) is sourced from PubChem (CID 87348464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).