bis(2,3,4,5,6-pentafluorophenol);sulfurous acid

C12H4F10O5S — CID 71331282

IUPACbis(2,3,4,5,6-pentafluorophenol);sulfurous acid
SMILESO=S(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C6HF5O.H2O3S/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h2*12H;(H2,1,2,3)
InChIKeyLZHGHQQPPBLYSW-UHFFFAOYSA-N
MW450.21 g/mol
LogP3.86
Rot. Bonds

About bis(2,3,4,5,6-pentafluorophenol);sulfurous acid

bis(2,3,4,5,6-pentafluorophenol);sulfurous acid (PubChem CID 71331282) has the molecular formula C12H4F10O5S and a molecular weight of 450.21 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenol);sulfurous acid.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenol);sulfurous acid
PubChem CID71331282
Molecular FormulaC12H4F10O5S
Molecular Weight450.21 g/mol
Exact Mass449.96
IUPAC Namebis(2,3,4,5,6-pentafluorophenol);sulfurous acid
SMILESO=S(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C6HF5O.H2O3S/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h2*12H;(H2,1,2,3)
InChIKeyLZHGHQQPPBLYSW-UHFFFAOYSA-N
XLogP3.86
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.21
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 bis(2,3,4,5,6-pentafluorophenol);sulfurous acid?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenol);sulfurous acid (CID 71331282) is bis(2,3,4,5,6-pentafluorophenol);sulfurous acid.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenol);sulfurous acid?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenol);sulfurous acid is O=S(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenol);sulfurous acid?
The InChIKey is LZHGHQQPPBLYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6HF5O.H2O3S/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;1-4(2)3/h2*12H;(H2,1,2,3).
What are the key properties of bis(2,3,4,5,6-pentafluorophenol);sulfurous acid?
bis(2,3,4,5,6-pentafluorophenol);sulfurous acid has a molecular weight of 450.21 g/mol, XLogP of 3.86, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenol);sulfurous acid is sourced from PubChem (CID 71331282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).