methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate

C8H8Cl2O4 — CID 11506969

IUPACmethyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O4/c1-3(7(11)13-2)6-4(9)5(10)8(12)14-6/h3,6H,1-2H3/t3?,6-/m0/s1
InChIKeyBXQMUVRESWFEDC-YRAGUDHZSA-N
MW239.05 g/mol
LogP1.41
Rot. Bonds2

About methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate

methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate (PubChem CID 11506969) has the molecular formula C8H8Cl2O4 and a molecular weight of 239.05 g/mol. Its IUPAC name is methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
PubChem CID11506969
Molecular FormulaC8H8Cl2O4
Molecular Weight239.05 g/mol
Exact Mass237.98
IUPAC Namemethyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O4/c1-3(7(11)13-2)6-4(9)5(10)8(12)14-6/h3,6H,1-2H3/t3?,6-/m0/s1
InChIKeyBXQMUVRESWFEDC-YRAGUDHZSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.05
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate?
The IUPAC name of methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate (CID 11506969) is methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate?
The canonical SMILES for methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate is COC(=O)C(C)[C@@H]1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate?
The InChIKey is BXQMUVRESWFEDC-YRAGUDHZSA-N. The full InChI is InChI=1S/C8H8Cl2O4/c1-3(7(11)13-2)6-4(9)5(10)8(12)14-6/h3,6H,1-2H3/t3?,6-/m0/s1.
What are the key properties of methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate?
methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate has a molecular weight of 239.05 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate is sourced from PubChem (CID 11506969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).