chloro acetate;chloro benzoate

C9H8Cl2O4 — CID 68991315

IUPACchloro acetate;chloro benzoate
SMILESCC(=O)OCl.O=C(OCl)c1ccccc1
InChIInChI=1S/C7H5ClO2.C2H3ClO2/c8-10-7(9)6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3
InChIKeyQSDBMUVWCNRCEH-UHFFFAOYSA-N
MW251.06 g/mol
LogP2.70
Rot. Bonds1

About chloro acetate;chloro benzoate

chloro acetate;chloro benzoate (PubChem CID 68991315) has the molecular formula C9H8Cl2O4 and a molecular weight of 251.06 g/mol. Its IUPAC name is chloro acetate;chloro benzoate.

Molecular Properties

Compound Namechloro acetate;chloro benzoate
PubChem CID68991315
Molecular FormulaC9H8Cl2O4
Molecular Weight251.06 g/mol
Exact Mass249.98
IUPAC Namechloro acetate;chloro benzoate
SMILESCC(=O)OCl.O=C(OCl)c1ccccc1
InChIInChI=1S/C7H5ClO2.C2H3ClO2/c8-10-7(9)6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3
InChIKeyQSDBMUVWCNRCEH-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chloro acetate;chloro benzoate?
The IUPAC name of chloro acetate;chloro benzoate (CID 68991315) is chloro acetate;chloro benzoate.
What is the SMILES notation for chloro acetate;chloro benzoate?
The canonical SMILES for chloro acetate;chloro benzoate is CC(=O)OCl.O=C(OCl)c1ccccc1.
What is the InChIKey of chloro acetate;chloro benzoate?
The InChIKey is QSDBMUVWCNRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C2H3ClO2/c8-10-7(9)6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3.
What are the key properties of chloro acetate;chloro benzoate?
chloro acetate;chloro benzoate has a molecular weight of 251.06 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro acetate;chloro benzoate is sourced from PubChem (CID 68991315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).