diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate

C19H15Cl2FO5S — CID 59378252

IUPACdiethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C19H15Cl2FO5S/c1-3-25-17(23)19(18(24)26-4-2)27-16-11(8-10(22)9-14(16)28-19)15-12(20)6-5-7-13(15)21/h5-9H,3-4H2,1-2H3
InChIKeyBNKADZYOQZUBBW-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.11
Rot. Bonds5

About diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate

diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate (PubChem CID 59378252) has the molecular formula C19H15Cl2FO5S and a molecular weight of 445.30 g/mol. Its IUPAC name is diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate
PubChem CID59378252
Molecular FormulaC19H15Cl2FO5S
Molecular Weight445.30 g/mol
Exact Mass444.00
IUPAC Namediethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C19H15Cl2FO5S/c1-3-25-17(23)19(18(24)26-4-2)27-16-11(8-10(22)9-14(16)28-19)15-12(20)6-5-7-13(15)21/h5-9H,3-4H2,1-2H3
InChIKeyBNKADZYOQZUBBW-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate?
The IUPAC name of diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate (CID 59378252) is diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate?
The canonical SMILES for diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate?
The InChIKey is BNKADZYOQZUBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FO5S/c1-3-25-17(23)19(18(24)26-4-2)27-16-11(8-10(22)9-14(16)28-19)15-12(20)6-5-7-13(15)21/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate?
diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate has a molecular weight of 445.30 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole-2,2-dicarboxylate is sourced from PubChem (CID 59378252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).