sodium 4-(trifluoromethyl)benzenesulfinate

C7H4F3NaO2S — CID 23663476

IUPACsodium 4-(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;/h1-4H,(H,11,12);/q;+1/p-1
InChIKeyIRJVONHUBTUTAL-UHFFFAOYSA-M
MW232.16 g/mol
LogP-1.05
Rot. Bonds1

About sodium 4-(trifluoromethyl)benzenesulfinate

sodium 4-(trifluoromethyl)benzenesulfinate (PubChem CID 23663476) has the molecular formula C7H4F3NaO2S and a molecular weight of 232.16 g/mol. Its IUPAC name is sodium 4-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Namesodium 4-(trifluoromethyl)benzenesulfinate
PubChem CID23663476
Molecular FormulaC7H4F3NaO2S
Molecular Weight232.16 g/mol
Exact Mass231.98
IUPAC Namesodium 4-(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;/h1-4H,(H,11,12);/q;+1/p-1
InChIKeyIRJVONHUBTUTAL-UHFFFAOYSA-M
XLogP-1.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(trifluoromethyl)benzenesulfinate?
The IUPAC name of sodium 4-(trifluoromethyl)benzenesulfinate (CID 23663476) is sodium 4-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for sodium 4-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for sodium 4-(trifluoromethyl)benzenesulfinate is O=S([O-])c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-(trifluoromethyl)benzenesulfinate?
The InChIKey is IRJVONHUBTUTAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-1-3-6(4-2-5)13(11)12;/h1-4H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(trifluoromethyl)benzenesulfinate?
sodium 4-(trifluoromethyl)benzenesulfinate has a molecular weight of 232.16 g/mol, XLogP of -1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 23663476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).