sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate

C9H8F3NaO4S — CID 23708581

IUPACsodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
SMILESCOCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H9F3O4S.Na/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15;/h2-4H,5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyJFNHIKNKAAHOEZ-UHFFFAOYSA-M
MW292.21 g/mol
LogP-1.24
Rot. Bonds3

About sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate

sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate (PubChem CID 23708581) has the molecular formula C9H8F3NaO4S and a molecular weight of 292.21 g/mol. Its IUPAC name is sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
PubChem CID23708581
Molecular FormulaC9H8F3NaO4S
Molecular Weight292.21 g/mol
Exact Mass292.00
IUPAC Namesodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
SMILESCOCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H9F3O4S.Na/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15;/h2-4H,5H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyJFNHIKNKAAHOEZ-UHFFFAOYSA-M
XLogP-1.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate?
The IUPAC name of sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate (CID 23708581) is sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate is COCc1cccc(C(F)(F)F)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate?
The InChIKey is JFNHIKNKAAHOEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O4S.Na/c1-16-5-6-3-2-4-7(9(10,11)12)8(6)17(13,14)15;/h2-4H,5H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate?
sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate has a molecular weight of 292.21 g/mol, XLogP of -1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23708581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).