2,3,4,5,6-pentafluorobenzenesulfinic acid

C6HF5O2S — CID 12593849

IUPAC2,3,4,5,6-pentafluorobenzenesulfinic acid
SMILESO=S(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O2S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h(H,12,13)
InChIKeyWXTAHNGYXUGGTE-UHFFFAOYSA-N
MW232.13 g/mol
LogP1.96
Rot. Bonds1

About 2,3,4,5,6-pentafluorobenzenesulfinic acid

2,3,4,5,6-pentafluorobenzenesulfinic acid (PubChem CID 12593849) has the molecular formula C6HF5O2S and a molecular weight of 232.13 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfinic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfinic acid
PubChem CID12593849
Molecular FormulaC6HF5O2S
Molecular Weight232.13 g/mol
Exact Mass231.96
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfinic acid
SMILESO=S(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O2S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h(H,12,13)
InChIKeyWXTAHNGYXUGGTE-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,3,4,5,6-pentafluorobenzenesulfinic acid?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfinic acid (CID 12593849) is 2,3,4,5,6-pentafluorobenzenesulfinic acid.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfinic acid?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfinic acid is O=S(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfinic acid?
The InChIKey is WXTAHNGYXUGGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O2S/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9/h(H,12,13).
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfinic acid?
2,3,4,5,6-pentafluorobenzenesulfinic acid has a molecular weight of 232.13 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenesulfinic acid is sourced from PubChem (CID 12593849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).