(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate

C12H12Cl2O4S — CID 4668174

IUPAC(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4S/c13-9-1-2-11(10(14)6-9)18-12(15)5-8-3-4-19(16,17)7-8/h1-2,6,8H,3-5,7H2
InChIKeyWJFVNQZBAXPTIT-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.72
Rot. Bonds3

About (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate

(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 4668174) has the molecular formula C12H12Cl2O4S and a molecular weight of 323.20 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID4668174
Molecular FormulaC12H12Cl2O4S
Molecular Weight323.20 g/mol
Exact Mass321.98
IUPAC Name(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4S/c13-9-1-2-11(10(14)6-9)18-12(15)5-8-3-4-19(16,17)7-8/h1-2,6,8H,3-5,7H2
InChIKeyWJFVNQZBAXPTIT-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.72
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

1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 21234298
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736084

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate (CID 4668174) is (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate is O=C(CC1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is WJFVNQZBAXPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4S/c13-9-1-2-11(10(14)6-9)18-12(15)5-8-3-4-19(16,17)7-8/h1-2,6,8H,3-5,7H2.
What are the key properties of (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 323.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 4668174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).