2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

C12H13ClO3S — CID 64904345

IUPAC2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2
InChIKeyDLMOCNMHEIXSLX-UHFFFAOYSA-N
MW272.75 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 64904345) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID64904345
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2
InChIKeyDLMOCNMHEIXSLX-UHFFFAOYSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
2-(4-chlorophenyl)-1-cyclobutylethanone
CID 61077692
2-(4-chlorophenyl)-1-cycloheptylethanone
CID 62588703
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
CID 64904976
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 16566374
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
CID 100618880

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (CID 64904345) is 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is O=C(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is DLMOCNMHEIXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-11-3-1-9(2-4-11)7-12(14)10-5-6-17(15,16)8-10/h1-4,10H,5-8H2.
What are the key properties of 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 272.75 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 64904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).