2,6-difluorobenzenesulfonate

C6H3F2O3S- — CID 22057225

IUPAC2,6-difluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C6H4F2O3S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H,9,10,11)/p-1
InChIKeyHHSDIWAVOYCKAW-UHFFFAOYSA-M
MW193.15 g/mol
LogP0.87
Rot. Bonds1

About 2,6-difluorobenzenesulfonate

2,6-difluorobenzenesulfonate (PubChem CID 22057225) has the molecular formula C6H3F2O3S- and a molecular weight of 193.15 g/mol. Its IUPAC name is 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name2,6-difluorobenzenesulfonate
PubChem CID22057225
Molecular FormulaC6H3F2O3S-
Molecular Weight193.15 g/mol
Exact Mass192.98
IUPAC Name2,6-difluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C6H4F2O3S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H,9,10,11)/p-1
InChIKeyHHSDIWAVOYCKAW-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzenesulfonate?
The IUPAC name of 2,6-difluorobenzenesulfonate (CID 22057225) is 2,6-difluorobenzenesulfonate.
What is the SMILES notation for 2,6-difluorobenzenesulfonate?
The canonical SMILES for 2,6-difluorobenzenesulfonate is O=S(=O)([O-])c1c(F)cccc1F.
What is the InChIKey of 2,6-difluorobenzenesulfonate?
The InChIKey is HHSDIWAVOYCKAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F2O3S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H,9,10,11)/p-1.
What are the key properties of 2,6-difluorobenzenesulfonate?
2,6-difluorobenzenesulfonate has a molecular weight of 193.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 22057225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).