(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate

C11H11ClO4S — CID 16566374

IUPAC(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClO4S/c12-9-1-3-10(4-2-9)16-11(13)8-5-6-17(14,15)7-8/h1-4,8H,5-7H2
InChIKeyZMWJRFRFEXRBIG-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.68
Rot. Bonds2

About (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate

(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate (PubChem CID 16566374) has the molecular formula C11H11ClO4S and a molecular weight of 274.72 g/mol. Its IUPAC name is (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
PubChem CID16566374
Molecular FormulaC11H11ClO4S
Molecular Weight274.72 g/mol
Exact Mass274.01
IUPAC Name(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClO4S/c12-9-1-3-10(4-2-9)16-11(13)8-5-6-17(14,15)7-8/h1-4,8H,5-7H2
InChIKeyZMWJRFRFEXRBIG-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 86909284
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217115
[(2R)-2-(4-chlorophenyl)azetidin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97217116
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211
N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 47160080
(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 43038591
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98278968
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55481397
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate (CID 16566374) is (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate is O=C(Oc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate?
The InChIKey is ZMWJRFRFEXRBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c12-9-1-3-10(4-2-9)16-11(13)8-5-6-17(14,15)7-8/h1-4,8H,5-7H2.
What are the key properties of (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate?
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate has a molecular weight of 274.72 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 16566374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).