bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate

C12H6Cl8O4 — CID 139714569

IUPACbis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate
SMILESO=C(OC(Cl)(Cl)C(Cl)Cl)c1ccccc1C(=O)OC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C12H6Cl8O4/c13-9(14)11(17,18)23-7(21)5-3-1-2-4-6(5)8(22)24-12(19,20)10(15)16/h1-4,9-10H
InChIKeyXIXPCCMIHKSECS-UHFFFAOYSA-N
MW497.80 g/mol
LogP5.87
Rot. Bonds6

About bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate

bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate (PubChem CID 139714569) has the molecular formula C12H6Cl8O4 and a molecular weight of 497.80 g/mol. Its IUPAC name is bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate
PubChem CID139714569
Molecular FormulaC12H6Cl8O4
Molecular Weight497.80 g/mol
Exact Mass493.78
IUPAC Namebis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate
SMILESO=C(OC(Cl)(Cl)C(Cl)Cl)c1ccccc1C(=O)OC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C12H6Cl8O4/c13-9(14)11(17,18)23-7(21)5-3-1-2-4-6(5)8(22)24-12(19,20)10(15)16/h1-4,9-10H
InChIKeyXIXPCCMIHKSECS-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.80
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3,3-dichloroprop-1-enyl) benzene-1,2-dicarboxylate
CID 70618283
2-(1,1,2,2-tetrachloroethyl)benzamide
CID 70168801
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(2-hydroxybenzoyl)oxypropan-2-yl 2-hydroxybenzoate
CID 154331756
2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate
CID 154071132
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
CID 71111006
CID 71111006
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate
CID 87268876
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate (CID 139714569) is bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate is O=C(OC(Cl)(Cl)C(Cl)Cl)c1ccccc1C(=O)OC(Cl)(Cl)C(Cl)Cl.
What is the InChIKey of bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate?
The InChIKey is XIXPCCMIHKSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl8O4/c13-9(14)11(17,18)23-7(21)5-3-1-2-4-6(5)8(22)24-12(19,20)10(15)16/h1-4,9-10H.
What are the key properties of bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate?
bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate has a molecular weight of 497.80 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2-tetrachloroethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 139714569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).