sodium 3,5-bis(trifluoromethyl)benzenesulfinate

C8H3F6NaO2S — CID 50998719

IUPACsodium 3,5-bis(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C8H4F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H,(H,15,16);/q;+1/p-1
InChIKeyAOAHGENMKUFVHL-UHFFFAOYSA-M
MW300.16 g/mol
LogP-0.03
Rot. Bonds1

About sodium 3,5-bis(trifluoromethyl)benzenesulfinate

sodium 3,5-bis(trifluoromethyl)benzenesulfinate (PubChem CID 50998719) has the molecular formula C8H3F6NaO2S and a molecular weight of 300.16 g/mol. Its IUPAC name is sodium 3,5-bis(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Namesodium 3,5-bis(trifluoromethyl)benzenesulfinate
PubChem CID50998719
Molecular FormulaC8H3F6NaO2S
Molecular Weight300.16 g/mol
Exact Mass299.97
IUPAC Namesodium 3,5-bis(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C8H4F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H,(H,15,16);/q;+1/p-1
InChIKeyAOAHGENMKUFVHL-UHFFFAOYSA-M
XLogP-0.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(trifluoromethyl)benzenesulfinate
CID 58346795
3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate
CID 91131571
benzene-1,3,5-trisulfinate
CID 22598892
sodium 4-(trifluoromethyl)pyridine-2-sulfinate
CID 131801569
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene
CID 171687877
tris[3,5-bis(trifluoromethyl)phenyl]arsane
CID 71356716
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
lithium [3,5-bis(trifluoromethyl)phenyl]azanide
CID 132500492
butylazanium;4-(trifluoromethyl)benzenesulfinate
CID 141401723
(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane
CID 155420269
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis(trifluoromethyl)benzenesulfinate?
The IUPAC name of sodium 3,5-bis(trifluoromethyl)benzenesulfinate (CID 50998719) is sodium 3,5-bis(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for sodium 3,5-bis(trifluoromethyl)benzenesulfinate?
The canonical SMILES for sodium 3,5-bis(trifluoromethyl)benzenesulfinate is O=S([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 3,5-bis(trifluoromethyl)benzenesulfinate?
The InChIKey is AOAHGENMKUFVHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 3,5-bis(trifluoromethyl)benzenesulfinate?
sodium 3,5-bis(trifluoromethyl)benzenesulfinate has a molecular weight of 300.16 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 50998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).