methyl (2S)-2,3,3,3-tetrachloropropanoate

C4H4Cl4O2 — CID 5324933

IUPACmethyl (2S)-2,3,3,3-tetrachloropropanoate
SMILESCOC(=O)[C@H](Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3/t2-/m0/s1
InChIKeyLFHGTEYJIKRWFF-REOHCLBHSA-N
MW225.89 g/mol
LogP2.14
Rot. Bonds1

About methyl (2S)-2,3,3,3-tetrachloropropanoate

methyl (2S)-2,3,3,3-tetrachloropropanoate (PubChem CID 5324933) has the molecular formula C4H4Cl4O2 and a molecular weight of 225.89 g/mol. Its IUPAC name is methyl (2S)-2,3,3,3-tetrachloropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2,3,3,3-tetrachloropropanoate
PubChem CID5324933
Molecular FormulaC4H4Cl4O2
Molecular Weight225.89 g/mol
Exact Mass223.90
IUPAC Namemethyl (2S)-2,3,3,3-tetrachloropropanoate
SMILESCOC(=O)[C@H](Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3/t2-/m0/s1
InChIKeyLFHGTEYJIKRWFF-REOHCLBHSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.89
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-chloro-2-cyclopropylacetate
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methyl 4-acetyl-2,4-dichloro-5-oxohexanoate
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methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
CID 131854470
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171
methyl (2S,3R)-2-chloro-3-fluorobutanoate
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2-chloropropane;methyl acetate
CID 157293612

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,3,3,3-tetrachloropropanoate?
The IUPAC name of methyl (2S)-2,3,3,3-tetrachloropropanoate (CID 5324933) is methyl (2S)-2,3,3,3-tetrachloropropanoate.
What is the SMILES notation for methyl (2S)-2,3,3,3-tetrachloropropanoate?
The canonical SMILES for methyl (2S)-2,3,3,3-tetrachloropropanoate is COC(=O)[C@H](Cl)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-2,3,3,3-tetrachloropropanoate?
The InChIKey is LFHGTEYJIKRWFF-REOHCLBHSA-N. The full InChI is InChI=1S/C4H4Cl4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3/t2-/m0/s1.
What are the key properties of methyl (2S)-2,3,3,3-tetrachloropropanoate?
methyl (2S)-2,3,3,3-tetrachloropropanoate has a molecular weight of 225.89 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,3,3,3-tetrachloropropanoate is sourced from PubChem (CID 5324933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).