2,3,4,5,6-pentafluorobenzenesulfonate

C6F5O3S- — CID 6999133

IUPAC2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)/p-1
InChIKeyIKMBXKGUMLSBOT-UHFFFAOYSA-M
MW247.12 g/mol
LogP1.29
Rot. Bonds1

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

2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 6999133) has the molecular formula C6F5O3S- and a molecular weight of 247.12 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID6999133
Molecular FormulaC6F5O3S-
Molecular Weight247.12 g/mol
Exact Mass246.95
IUPAC Name2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)/p-1
InChIKeyIKMBXKGUMLSBOT-UHFFFAOYSA-M
XLogP1.29
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 51.29
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of 2,3,4,5,6-pentafluorobenzenesulfonate (CID 6999133) is 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is IKMBXKGUMLSBOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)/p-1.
What are the key properties of 2,3,4,5,6-pentafluorobenzenesulfonate?
2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 247.12 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 6999133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).