4-fluoro-2,5-dimethylbenzenesulfinate

C8H8FO2S- — CID 166959828

IUPAC4-fluoro-2,5-dimethylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])c(C)cc1F
InChIInChI=1S/C8H9FO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyJGDZIAFRBILVJX-UHFFFAOYSA-M
MW187.21 g/mol
LogP1.68
Rot. Bonds1

About 4-fluoro-2,5-dimethylbenzenesulfinate

4-fluoro-2,5-dimethylbenzenesulfinate (PubChem CID 166959828) has the molecular formula C8H8FO2S- and a molecular weight of 187.21 g/mol. Its IUPAC name is 4-fluoro-2,5-dimethylbenzenesulfinate.

Molecular Properties

Compound Name4-fluoro-2,5-dimethylbenzenesulfinate
PubChem CID166959828
Molecular FormulaC8H8FO2S-
Molecular Weight187.21 g/mol
Exact Mass187.02
IUPAC Name4-fluoro-2,5-dimethylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])c(C)cc1F
InChIInChI=1S/C8H9FO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyJGDZIAFRBILVJX-UHFFFAOYSA-M
XLogP1.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.68
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 4-fluoro-2,5-dimethylbenzenesulfinate?
The IUPAC name of 4-fluoro-2,5-dimethylbenzenesulfinate (CID 166959828) is 4-fluoro-2,5-dimethylbenzenesulfinate.
What is the SMILES notation for 4-fluoro-2,5-dimethylbenzenesulfinate?
The canonical SMILES for 4-fluoro-2,5-dimethylbenzenesulfinate is Cc1cc(S(=O)[O-])c(C)cc1F.
What is the InChIKey of 4-fluoro-2,5-dimethylbenzenesulfinate?
The InChIKey is JGDZIAFRBILVJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9FO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11)/p-1.
What are the key properties of 4-fluoro-2,5-dimethylbenzenesulfinate?
4-fluoro-2,5-dimethylbenzenesulfinate has a molecular weight of 187.21 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,5-dimethylbenzenesulfinate is sourced from PubChem (CID 166959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).