(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate

C11H10Cl2O4S — CID 86909284

IUPAC(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
SMILESO=C(Oc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H10Cl2O4S/c12-8-2-1-3-9(13)10(8)17-11(14)7-4-5-18(15,16)6-7/h1-3,7H,4-6H2
InChIKeySBKJLYDOGSOHOQ-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.33
Rot. Bonds2

About (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate

(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate (PubChem CID 86909284) has the molecular formula C11H10Cl2O4S and a molecular weight of 309.17 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
PubChem CID86909284
Molecular FormulaC11H10Cl2O4S
Molecular Weight309.17 g/mol
Exact Mass307.97
IUPAC Name(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
SMILESO=C(Oc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H10Cl2O4S/c12-8-2-1-3-9(13)10(8)17-11(14)7-4-5-18(15,16)6-7/h1-3,7H,4-6H2
InChIKeySBKJLYDOGSOHOQ-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate (CID 86909284) is (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate is O=C(Oc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The InChIKey is SBKJLYDOGSOHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O4S/c12-8-2-1-3-9(13)10(8)17-11(14)7-4-5-18(15,16)6-7/h1-3,7H,4-6H2.
What are the key properties of (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate?
(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate has a molecular weight of 309.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 86909284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).