sodium 3,4,5-trifluorobenzenesulfinate

C6H2F3NaO2S — CID 114287143

IUPACsodium 3,4,5-trifluorobenzenesulfinate
SMILESO=S([O-])c1cc(F)c(F)c(F)c1.[Na+]
InChIInChI=1S/C6H3F3O2S.Na/c7-4-1-3(12(10)11)2-5(8)6(4)9;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyWNRHKPLSLOQEJC-UHFFFAOYSA-M
MW218.13 g/mol
LogP-1.65
Rot. Bonds1

About sodium 3,4,5-trifluorobenzenesulfinate

sodium 3,4,5-trifluorobenzenesulfinate (PubChem CID 114287143) has the molecular formula C6H2F3NaO2S and a molecular weight of 218.13 g/mol. Its IUPAC name is sodium 3,4,5-trifluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 3,4,5-trifluorobenzenesulfinate
PubChem CID114287143
Molecular FormulaC6H2F3NaO2S
Molecular Weight218.13 g/mol
Exact Mass217.96
IUPAC Namesodium 3,4,5-trifluorobenzenesulfinate
SMILESO=S([O-])c1cc(F)c(F)c(F)c1.[Na+]
InChIInChI=1S/C6H3F3O2S.Na/c7-4-1-3(12(10)11)2-5(8)6(4)9;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyWNRHKPLSLOQEJC-UHFFFAOYSA-M
XLogP-1.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 sodium 3,4,5-trifluorobenzenesulfinate?
The IUPAC name of sodium 3,4,5-trifluorobenzenesulfinate (CID 114287143) is sodium 3,4,5-trifluorobenzenesulfinate.
What is the SMILES notation for sodium 3,4,5-trifluorobenzenesulfinate?
The canonical SMILES for sodium 3,4,5-trifluorobenzenesulfinate is O=S([O-])c1cc(F)c(F)c(F)c1.[Na+].
What is the InChIKey of sodium 3,4,5-trifluorobenzenesulfinate?
The InChIKey is WNRHKPLSLOQEJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3F3O2S.Na/c7-4-1-3(12(10)11)2-5(8)6(4)9;/h1-2H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3,4,5-trifluorobenzenesulfinate?
sodium 3,4,5-trifluorobenzenesulfinate has a molecular weight of 218.13 g/mol, XLogP of -1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trifluorobenzenesulfinate is sourced from PubChem (CID 114287143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).