5-methyl-2-(trifluoromethyl)benzenesulfinate

C8H6F3O2S- — CID 174375406

IUPAC5-methyl-2-(trifluoromethyl)benzenesulfinate
SMILESCc1ccc(C(F)(F)F)c(S(=O)[O-])c1
InChIInChI=1S/C8H7F3O2S/c1-5-2-3-6(8(9,10)11)7(4-5)14(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeyUFQORZXMCOTKBI-UHFFFAOYSA-M
MW223.19 g/mol
LogP2.25
Rot. Bonds1

About 5-methyl-2-(trifluoromethyl)benzenesulfinate

5-methyl-2-(trifluoromethyl)benzenesulfinate (PubChem CID 174375406) has the molecular formula C8H6F3O2S- and a molecular weight of 223.19 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)benzenesulfinate
PubChem CID174375406
Molecular FormulaC8H6F3O2S-
Molecular Weight223.19 g/mol
Exact Mass223.00
IUPAC Name5-methyl-2-(trifluoromethyl)benzenesulfinate
SMILESCc1ccc(C(F)(F)F)c(S(=O)[O-])c1
InChIInChI=1S/C8H7F3O2S/c1-5-2-3-6(8(9,10)11)7(4-5)14(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeyUFQORZXMCOTKBI-UHFFFAOYSA-M
XLogP2.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.25
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 5-methyl-2-(trifluoromethyl)benzenesulfinate?
The IUPAC name of 5-methyl-2-(trifluoromethyl)benzenesulfinate (CID 174375406) is 5-methyl-2-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)benzenesulfinate is Cc1ccc(C(F)(F)F)c(S(=O)[O-])c1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)benzenesulfinate?
The InChIKey is UFQORZXMCOTKBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7F3O2S/c1-5-2-3-6(8(9,10)11)7(4-5)14(12)13/h2-4H,1H3,(H,12,13)/p-1.
What are the key properties of 5-methyl-2-(trifluoromethyl)benzenesulfinate?
5-methyl-2-(trifluoromethyl)benzenesulfinate has a molecular weight of 223.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 174375406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).