2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium

C13H6F5O5SZr- — CID 174982274

IUPAC2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium
SMILESO=Cc1ccccc1O.O=S([O-])Oc1c(F)c(F)c(F)c(F)c1F.[Zr]
InChIInChI=1S/C7H6O2.C6HF5O3S.Zr/c8-5-6-3-1-2-4-7(6)9;7-1-2(8)4(10)6(14-15(12)13)5(11)3(1)9;/h1-5,9H;(H,12,13);/p-1
InChIKeyLMUHJIOZDHNRFO-UHFFFAOYSA-M
MW460.47 g/mol
LogP2.76
Rot. Bonds3

About 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium

2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium (PubChem CID 174982274) has the molecular formula C13H6F5O5SZr- and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium.

Molecular Properties

Compound Name2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium
PubChem CID174982274
Molecular FormulaC13H6F5O5SZr-
Molecular Weight460.47 g/mol
Exact Mass458.89
IUPAC Name2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium
SMILESO=Cc1ccccc1O.O=S([O-])Oc1c(F)c(F)c(F)c(F)c1F.[Zr]
InChIInChI=1S/C7H6O2.C6HF5O3S.Zr/c8-5-6-3-1-2-4-7(6)9;7-1-2(8)4(10)6(14-15(12)13)5(11)3(1)9;/h1-5,9H;(H,12,13);/p-1
InChIKeyLMUHJIOZDHNRFO-UHFFFAOYSA-M
XLogP2.76
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium?
The IUPAC name of 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium (CID 174982274) is 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium.
What is the SMILES notation for 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium?
The canonical SMILES for 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium is O=Cc1ccccc1O.O=S([O-])Oc1c(F)c(F)c(F)c(F)c1F.[Zr].
What is the InChIKey of 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium?
The InChIKey is LMUHJIOZDHNRFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C6HF5O3S.Zr/c8-5-6-3-1-2-4-7(6)9;7-1-2(8)4(10)6(14-15(12)13)5(11)3(1)9;/h1-5,9H;(H,12,13);/p-1.
What are the key properties of 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium?
2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium has a molecular weight of 460.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzaldehyde;(2,3,4,5,6-pentafluorophenyl) sulfite;zirconium is sourced from PubChem (CID 174982274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).