2,3,4,5,6-pentafluorobenzenesulfinate

C6F5O2S- — CID 15064561

IUPAC2,3,4,5,6-pentafluorobenzenesulfinate
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)/p-1
InChIKeyWXTAHNGYXUGGTE-UHFFFAOYSA-M
MW231.12 g/mol
LogP1.62
Rot. Bonds1

About 2,3,4,5,6-pentafluorobenzenesulfinate

2,3,4,5,6-pentafluorobenzenesulfinate (PubChem CID 15064561) has the molecular formula C6F5O2S- and a molecular weight of 231.12 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfinate.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfinate
PubChem CID15064561
Molecular FormulaC6F5O2S-
Molecular Weight231.12 g/mol
Exact Mass230.95
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfinate
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)/p-1
InChIKeyWXTAHNGYXUGGTE-UHFFFAOYSA-M
XLogP1.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentafluorobenzenesulfinate?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfinate (CID 15064561) is 2,3,4,5,6-pentafluorobenzenesulfinate.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfinate?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfinate is O=S([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfinate?
The InChIKey is WXTAHNGYXUGGTE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfinate?
2,3,4,5,6-pentafluorobenzenesulfinate has a molecular weight of 231.12 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenesulfinate is sourced from PubChem (CID 15064561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).