2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid

C6H8ClFO5 — CID 91222434

IUPAC2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid
SMILESO=C(OC(CF)C(=O)O)C(O)CCl
InChIInChI=1S/C6H8ClFO5/c7-1-3(9)6(12)13-4(2-8)5(10)11/h3-4,9H,1-2H2,(H,10,11)
InChIKeyFNSZAJHZXFHUFP-UHFFFAOYSA-N
MW214.58 g/mol
LogP-0.45
Rot. Bonds5

About 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid

2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid (PubChem CID 91222434) has the molecular formula C6H8ClFO5 and a molecular weight of 214.58 g/mol. Its IUPAC name is 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid
PubChem CID91222434
Molecular FormulaC6H8ClFO5
Molecular Weight214.58 g/mol
Exact Mass214.00
IUPAC Name2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid
SMILESO=C(OC(CF)C(=O)O)C(O)CCl
InChIInChI=1S/C6H8ClFO5/c7-1-3(9)6(12)13-4(2-8)5(10)11/h3-4,9H,1-2H2,(H,10,11)
InChIKeyFNSZAJHZXFHUFP-UHFFFAOYSA-N
XLogP-0.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid?
The IUPAC name of 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid (CID 91222434) is 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid.
What is the SMILES notation for 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid?
The canonical SMILES for 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid is O=C(OC(CF)C(=O)O)C(O)CCl.
What is the InChIKey of 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid?
The InChIKey is FNSZAJHZXFHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClFO5/c7-1-3(9)6(12)13-4(2-8)5(10)11/h3-4,9H,1-2H2,(H,10,11).
What are the key properties of 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid?
2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid has a molecular weight of 214.58 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid is sourced from PubChem (CID 91222434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).