2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate

C10H11FNO4S- — CID 57049480

IUPAC2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate
SMILESCC(=O)OC(c1ncccc1S(=O)[O-])C(C)F
InChIInChI=1S/C10H12FNO4S/c1-6(11)10(16-7(2)13)9-8(17(14)15)4-3-5-12-9/h3-6,10H,1-2H3,(H,14,15)/p-1
InChIKeyASYDFZXWTBLBIY-UHFFFAOYSA-M
MW260.27 g/mol
LogP1.28
Rot. Bonds4

About 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate

2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate (PubChem CID 57049480) has the molecular formula C10H11FNO4S- and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate.

Molecular Properties

Compound Name2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate
PubChem CID57049480
Molecular FormulaC10H11FNO4S-
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate
SMILESCC(=O)OC(c1ncccc1S(=O)[O-])C(C)F
InChIInChI=1S/C10H12FNO4S/c1-6(11)10(16-7(2)13)9-8(17(14)15)4-3-5-12-9/h3-6,10H,1-2H3,(H,14,15)/p-1
InChIKeyASYDFZXWTBLBIY-UHFFFAOYSA-M
XLogP1.28
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate 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 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate?
The IUPAC name of 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate (CID 57049480) is 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate.
What is the SMILES notation for 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate?
The canonical SMILES for 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate is CC(=O)OC(c1ncccc1S(=O)[O-])C(C)F.
What is the InChIKey of 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate?
The InChIKey is ASYDFZXWTBLBIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12FNO4S/c1-6(11)10(16-7(2)13)9-8(17(14)15)4-3-5-12-9/h3-6,10H,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate?
2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate has a molecular weight of 260.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxy-2-fluoropropyl)pyridine-3-sulfinate is sourced from PubChem (CID 57049480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).