2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C12H14ClNO4S — CID 2851984

IUPAC2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyKNBGOAHIOBHBRE-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.02
Rot. Bonds4

About 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 2851984) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID2851984
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15)
InChIKeyKNBGOAHIOBHBRE-UHFFFAOYSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 2851984) is 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(COc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KNBGOAHIOBHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-1-3-11(4-2-9)18-7-12(15)14-10-5-6-19(16,17)8-10/h1-4,10H,5-8H2,(H,14,15).
What are the key properties of 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 303.77 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 2851984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).